cluster-orbital shell model: Topics by Science.gov

Sample records for cluster-orbital shell model

Effects of cluster-shell competition and BCS-like pairing in 12C

NASA Astrophysics Data System (ADS)

Matsuno, H.; Itagaki, N.

2017-12-01

The antisymmetrized quasi-cluster model (AQCM) was proposed to describe α-cluster and jj-coupling shell models on the same footing. In this model, the cluster-shell transition is characterized by two parameters, R representing the distance between α clusters and Λ describing the breaking of α clusters, and the contribution of the spin-orbit interaction, very important in the jj-coupling shell model, can be taken into account starting with the α-cluster model wave function. Not only the closure configurations of the major shells but also the subclosure configurations of the jj-coupling shell model can be described starting with the α-cluster model wave functions; however, the particle-hole excitations of single particles have not been fully established yet. In this study we show that the framework of AQCM can be extended even to the states with the character of single-particle excitations. For ^{12}C, two-particle-two-hole (2p2h) excitations from the subclosure configuration of 0p_{3/2} corresponding to a BCS-like pairing are described, and these shell model states are coupled with the three α-cluster model wave functions. The correlation energy from the optimal configuration can be estimated not only in the cluster part but also in the shell model part. We try to pave the way to establish a generalized description of the nuclear structure.
Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Arnold, James O. (Technical Monitor)

1994-01-01

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.
The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons

NASA Astrophysics Data System (ADS)

Yang, Huihui; Chen, Hongshan

2017-07-01

The spherical jellium model predicts that metal clusters having 18 and 20 valence electrons correspond to the magic numbers and will show specific stabilities. We explore in detail the geometric structures, stabilities and electronic structures of Al-Mg clusters containing 18 and 20 valence electrons by using genetic algorithm combined with density functional theories. The stabilities of the clusters are governed by the electronic configurations and Mg/Al ratios. The clusters with lower Mg/Al ratios are more stable. The molecular orbitals accord with the shell structures predicted by the jellium model but the 2S level interweaves with the 1D levels and the 2S and 1D orbitals form a subgroup. The clusters having 20 valence electrons form closed 1S21P61D102S2 shells and show enhanced stability. The Al-Mg clusters with a valence electron count of 18 do not form closed shells because one 1D orbital is unoccupied. The ionization potential and electron affinity are closely related to the electronic configurations; their values are determined by the subgroups the HOMO or LUMO belong to. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80042-9
An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: formal development and pilot applications.

PubMed

Datta, Dipayan; Mukherjee, Debashis

2009-07-28

In this paper, we present a comprehensive account of an explicitly spin-free compact state-universal multireference coupled cluster (CC) formalism for computing the state energies of simple open-shell systems, e.g., doublets and biradicals, where the target open-shell states can be described by a few configuration state functions spanning a model space. The cluster operators in this formalism are defined in terms of the spin-free unitary generators with respect to the common closed-shell component of all model functions (core) as vacuum. The spin-free cluster operators are either closed-shell-like n hole-n particle excitations (denoted by T(mu)) or involve excitations from the doubly occupied (nonvalence) orbitals to the singly occupied (valence) orbitals (denoted by S(e)(mu)). In addition, there are cluster operators with exchange spectator scatterings involving the valence orbitals (denoted by S(re)(mu)). We propose a new multireference cluster expansion ansatz for the wave operator with the above generally noncommuting cluster operators which essentially has the same physical content as the Jeziorski-Monkhorst ansatz with the commuting cluster operators defined in the spin-orbital basis. The T(mu) operators in our ansatz are taken to commute with all other operators, while the S(e)(mu) and S(re)(mu) operators are allowed to contract among themselves through the spectator valence orbitals. An important innovation of this ansatz is the choice of an appropriate automorphic factor accompanying each contracted composite of cluster operators in order to ensure that each distinct excitation generated by this composite appears only once in the wave operator. The resulting CC equations consist of two types of terms: a "direct" term and a "normalization" term containing the effective Hamiltonian operator. It is emphasized that the direct term is almost quartic in the cluster amplitudes, barring only a handful of terms and termination of the normalization term depends on the valence rank of the effective Hamiltonian operator and the excitation rank of the cluster operators at which the theory is truncated. Illustrative applications are presented by computing the state energies of neutral doublet radicals and doublet molecular cations and ionization energies of neutral molecules and comparing our results with the other open-shell CC theories, benchmark full CI results (when available) in the same basis, and the experimental results. Highly encouraging results show the efficacy of the method.
Covalent Binding with Neutrons on the Femto-scale

NASA Astrophysics Data System (ADS)

von Oertzen, W.; Kanada-En'yo, Y.; Kimura, M.

2017-06-01

In light nuclei we have well defined clusters, nuclei with closed shells, which serve as centers for binary molecules with covalent binding by valence neutrons. Single neutron orbitals in light neutron-excess nuclei have well defined shell model quantum numbers. With the combination of two clusters and their neutron valence states, molecular two-center orbitals are defined; in the two-center shell model we can place valence neutrons in a large variety of molecular two-center states, and the formation of Dimers becomes possible. The corresponding rotational bands point with their large moments of inertia and the Coriolis decoupling effect (for K = 1/2 bands) to the internal molecular orbital structure in these states. On the basis of these the neutron rich isotopes allow the formation of a large variety molecular structures on the nuclear scale. An extended Ikeda diagram can be drawn for these cases. Molecular bands in Be and Ne-isotopes are discussed as text-book examples.
Mn@Si14+: a singlet fullerene-like endohedrally doped silicon cluster.

PubMed

Ngan, Vu Thi; Pierloot, Kristine; Nguyen, Minh Tho

2013-04-21

The electronic structure of Mn@Si14(+) is determined using DFT and CASPT2/CASSCF(14,15) computations with large basis sets. The endohedrally Mn-doped Si cationic cluster has a D3h fullerene-like structure featuring a closed-shell singlet ground state with a singlet-triplet gap of ~1 eV. A strong stabilizing interaction occurs between the 3d(Mn) and the 2D-shell(Si14) orbitals, and a large amount of charge is transferred from the Si14 cage to the Mn dopant. The 3d(Mn) orbitals are filled by encapsulation, and the magnetic moment of Mn is completely quenched. Full occupation of [2S, 2P, 2D] shell orbitals by 18 delocalized electrons confers the doped Mn@Si14(+) cluster a spherically aromatic character.
Studies of Copper, Silver, and Gold Cluster Anions: Evidence of Electronic Shell Structure.

NASA Astrophysics Data System (ADS)

Pettiette, Claire Lynn

A new Ultraviolet Magnetic Time-of-Flight Photoelectron Spectrometer (MTOFPES) has been developed for the study of the electronic structure of clusters produced in a pulsed supersonic molecular beam. This is the first technique which has been successful in probing the valence electronic states of metal clusters. The ultraviolet photoelectron spectra of negative cluster ions of the noble metals have been taken at several different photon energies. These are presented along with the electron affinity and HOMO-LUMO gap measurements for Cu_6^- to Cu_ {41}^-, using 4.66 eV and 6.42 eV detachment energies; Ag_3^- to Ag_{21}^-, using 6.42 eV detachment energy; and Au_3^ - to Au_{21}^-, using 6.42 eV and 7.89 eV detachment energies. The spectra provide the first detailed probes of the s valence electrons of the noble metal clusters. In addition, the 6.42 eV and 7.89 eV spectra probe the first one to two electron volts of the molecular orbitals of the d valence electrons of copper and gold clusters. The electron affinity and HOMO-LUMO gap measurements of the noble metal clusters agree with the predictions of the ellipsoidal shell model for mono-valent metal clusters. In particular, cluster numbers 8, 20, and 40--which correspond to the spherical shell closings of this model--have low electron affinities and large HOMO-LUMO gaps. The spectra of the gold cluster ions indicate that the molecular orbital energies of the cluster valence electrons are more widely spaced for gold than for copper or silver. This is to be expected for the heavy atom clusters when relativistic effects are taken into account.
Hund’s rule in superatoms with transition metal impurities

PubMed Central

Medel, Victor M.; Reveles, Jose Ulises; Khanna, Shiv N.; Chauhan, Vikas; Sen, Prasenjit; Castleman, A. Welford

2011-01-01

The quantum states in metal clusters bunch into supershells with associated orbitals having shapes resembling those in atoms, giving rise to the concept that selected clusters could mimic the characteristics of atoms and be classified as superatoms. Unlike atoms, the superatom orbitals span over multiple atoms and the filling of orbitals does not usually exhibit Hund’s rule seen in atoms. Here, we demonstrate the possibility of enhancing exchange splitting in superatom shells via a composite cluster of a central transition metal and surrounding nearly free electron metal atoms. The transition metal d states hybridize with superatom D states and result in enhanced splitting between the majority and minority sets where the moment and the splitting can be controlled by the nature of the central atom. We demonstrate these findings through studies on TMMgn clusters where TM is a 3d atom. The clusters exhibit Hund’s filling, opening the pathway to superatoms with magnetic shells. PMID:21646542
Hund's rule in superatoms with transition metal impurities.

PubMed

Medel, Victor M; Reveles, Jose Ulises; Khanna, Shiv N; Chauhan, Vikas; Sen, Prasenjit; Castleman, A Welford

2011-06-21

The quantum states in metal clusters bunch into supershells with associated orbitals having shapes resembling those in atoms, giving rise to the concept that selected clusters could mimic the characteristics of atoms and be classified as superatoms. Unlike atoms, the superatom orbitals span over multiple atoms and the filling of orbitals does not usually exhibit Hund's rule seen in atoms. Here, we demonstrate the possibility of enhancing exchange splitting in superatom shells via a composite cluster of a central transition metal and surrounding nearly free electron metal atoms. The transition metal d states hybridize with superatom D states and result in enhanced splitting between the majority and minority sets where the moment and the splitting can be controlled by the nature of the central atom. We demonstrate these findings through studies on TMMg(n) clusters where TM is a 3d atom. The clusters exhibit Hund's filling, opening the pathway to superatoms with magnetic shells.
On the shape and orientation control of an orbiting shallow spherical shell structure

NASA Technical Reports Server (NTRS)

Bainum, P. M.; Reddy, A. S. S. R.

1982-01-01

The dynamics of orbiting shallow flexible spherical shell structures under the influence of control actuators was studied. Control laws are developed to provide both attitude and shape control of the structure. The elastic modal frequencies for the fundamental and lower modes are closely grouped due to the effect of the shell curvature. The shell is gravity stabilized by a spring loaded dumbbell type damper attached at its apex. Control laws are developed based on the pole clustering techniques. Savings in fuel consumption can be realized by using the hybrid shell dumbbell system together with point actuators. It is indicated that instability may result by not including the orbital and first order gravity gradient effects in the plant prior to control law design.
Electronic shell structure in Ga12 icosahedra and the relation to the bulk forms of gallium.

PubMed

Schebarchov, D; Gaston, N

2012-07-28

The electronic structure of known cluster compounds with a cage-like icosahedral Ga(12) centre is studied by first-principles theoretical methods, based on density functional theory. We consider these hollow metalloid nanostructures in the context of the polymorphism of the bulk, and identify a close relation to the α phase of gallium. This previously unrecognised connection is established using the electron localisation function, which reveals the ubiquitous presence of radially-pointing covalent bonds around the Ga(12) centre--analogous to the covalent bonds between buckled deltahedral planes in α-Ga. Furthermore, we find prominent superatom shell structure in these clusters, despite their hollow icosahedral motif and the presence of covalent bonds. The exact nature of the electronic shell structure is contrasted with simple electron shell models based on jellium, and we demonstrate how the interplay between gallium dimerisation, ligand- and crystal-field effects can alter the splitting of the partially filled 1F shell. Finally, in the unique compound where the Ga(12) centre is bridged by six phosphorus ligands, the electronic structure most closely resembles that of δ-Ga and there are no well-defined superatom orbitals. The results of this comprehensive study bring new insights into the nature of chemical bonding in metalloid gallium compounds and the relation to bulk gallium metal, and they may also guide the development of more general models for ligand-protected clusters.
Electronic structures of Al-Si clusters and the magic number structure Al8Si4

NASA Astrophysics Data System (ADS)

Du, Ning; Su, Mingzhi; Chen, Hongshan

2018-02-01

The low-energy structures of Al8Sim (m = 1-6) have been determined by using the genetic algorithm combined with density functional theory and the Second-order Moller-Plesset perturbation theory (MP2) models. The results show that the close-packed structures are preferable in energy for Al-Si clusters and in most cases there exist a few isomers with close energies. The valence molecular orbitals, the orbital level structures and the electron localisation function (ELF) consistently demonstrate that the electronic structures of Al-Si clusters can be described by the jellium model. Al8Si4 corresponds to a magic number structure with pronounced stability and large energy gap; the 40 valence electrons form closed 1S21P61D102S21F142P6 shells. The ELF attractors also suggest weak covalent Si-Si, Si-Al and Al-Al bonding, and doping Si in aluminium clusters promotes the covalent interaction between Al atoms.
Structures of p -shell double-Λ hypernuclei studied with microscopic cluster models

NASA Astrophysics Data System (ADS)

Kanada-En'yo, Yoshiko

2018-03-01

0 s -orbit Λ states in p -shell double-Λ hypernuclei (Z Λ Λ A ), Li Λ Λ 8 , Li Λ Λ 9 , Be Λ Λ 10 ,11 ,12 , B Λ Λ 12 ,13 , and C Λ Λ 14 are investigated. Microscopic cluster models are applied to core nuclear part and a potential model is adopted for Λ particles. The Λ -core potential is a folding potential obtained with effective G -matrix Λ -N interactions, which reasonably reproduce energy spectra of Z Λ A -1 . System dependence of the Λ -Λ binding energies is understood by the core polarization energy from nuclear size reduction. Reductions of nuclear sizes and E 2 transition strengths by Λ particles are also discussed.
Excitation energy shift and size difference of low-energy levels in p -shell Λ hypernuclei

NASA Astrophysics Data System (ADS)

Kanada-En'yo, Yoshiko

2018-02-01

Structures of low-lying 0 s -orbit Λ states in p -shell Λ hypernuclei (ZAΛ) are investigated by applying microscopic cluster models for nuclear structure and a single-channel folding potential model for a Λ particle. For A >10 systems, the size reduction of core nuclei is small, and the core polarization effect is regarded as a higher-order perturbation in the Λ binding. The present calculation qualitatively describes the systematic trend of experimental data for excitation energy change from Z-1A to ZAΛ, in A >10 systems. The energy change shows a clear correlation with the nuclear size difference between the ground and excited states. In Li7Λ and Be9Λ, the significant shrinkage of cluster structures occurs consistently with the prediction of other calculations.
Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

NASA Astrophysics Data System (ADS)

Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

2018-02-01

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two-electron Gaunt term, not usually taken into consideration, has been estimated at the Self-Consistent Field (ΔSCF) level and is found to become increasingly important and eventually quite prominent for molecules with third period atoms and below. The accuracies of the IPs computed using UGA-OSCC are found to be of the same order as the Coupled Cluster Singles Doubles (ΔCCSD) values while being free from spin contamination. Since the UGA-OSCC uses a common set of orbitals for the ground state and the ion, it obviates the need of two N5 AO to MO transformation in contrast to the ΔCCSD method.
Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements.

PubMed

Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

2018-02-07

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two-electron Gaunt term, not usually taken into consideration, has been estimated at the Self-Consistent Field (ΔSCF) level and is found to become increasingly important and eventually quite prominent for molecules with third period atoms and below. The accuracies of the IPs computed using UGA-OSCC are found to be of the same order as the Coupled Cluster Singles Doubles (ΔCCSD) values while being free from spin contamination. Since the UGA-OSCC uses a common set of orbitals for the ground state and the ion, it obviates the need of two N 5 AO to MO transformation in contrast to the ΔCCSD method.
Analysis of the electron density features of small boron clusters and the effects of doping with C, P, Al, Si, and Zn: Magic B7P and B8Si clusters

NASA Astrophysics Data System (ADS)

Saha, P.; Rahane, A. B.; Kumar, V.; Sukumar, N.

2016-05-01

Boron atomic clusters show several interesting and unusual size-dependent features due to the small covalent radius, electron deficiency, and higher coordination number of boron as compared to carbon. These include aromaticity and a diverse array of structures such as quasi-planar, ring or tubular shaped, and fullerene-like. In the present work, we have analyzed features of the computed electron density distributions of small boron clusters having up to 11 boron atoms, and investigated the effect of doping with C, P, Al, Si, and Zn atoms on their structural and physical properties, in order to understand the bonding characteristics and discern trends in bonding and stability. We find that in general there are covalent bonds as well as delocalized charge distribution in these clusters. We associate the strong stability of some of these planar/quasiplanar disc-type clusters with the electronic shell closing with effectively twelve delocalized valence electrons using a disc-shaped jellium model. {{{{B}}}9}-, B10, B7P, and B8Si, in particular, are found to be exceptional with very large gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and these are suggested to be magic clusters.
Equation-of-motion coupled-cluster method for ionised states with spin-orbit coupling using open-shell reference wavefunction

NASA Astrophysics Data System (ADS)

Wang, Zhifan; Wang, Fan

2018-04-01

The equation-of-motion coupled-cluster method for ionised states at the singles and doubles level (EOM-IP-CCSD) with spin-orbit coupling (SOC) included in post-Hartree-Fock (HF) steps is extended to spatially non-degenerate open-shell systems such as high spin states of s1, p3, σ1 or π2 configuration in this work. Pseudopotentials are employed to treat relativistic effects and spin-unrestricted scalar relativistic HF determinant is adopted as reference in calculations. Symmetry is not exploited in the implementation since both time-reversal and spatial symmetry is broken due to SOC. IPs with the EOM-IP-CCSD approach are those from the 3Σ1- states for high spin state of π2 configuration, while the ground state is the 3Σ0- state. When removing an electron from the high spin state of p3 configuration, only the 3P2 state can be reached. The open-shell EOM-IP-CCSD approach with SOC was employed in calculating IPs of some open-shell atoms with s1 configuration, diatomic molecules with π2 configuration and SOC splitting of the ionised π1 state, as well as IPs of VA atoms with p3 configuration. Our results demonstrate that this approach can be applied to ionised states of spatially non-degenerate open-shell states containing heavy elements with reasonable accuracy.
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.

PubMed

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F; Neese, Frank

2017-04-28

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N 6 ) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

NASA Astrophysics Data System (ADS)

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F.; Neese, Frank

2017-04-01

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N6) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.

Structural and electronic properties for atomic clusters

NASA Astrophysics Data System (ADS)

Sun, Yan

We have studied the structural and electronic properties for different groups of atomic clusters by doing a global search on the potential energy surface using the Taboo Search in Descriptors Space (TSDS) method and calculating the energies with Kohn-Sham Density Functional Theory (KS-DFT). Our goal was to find the structural and electronic principles for predicting the structure and stability of clusters. For Ben (n = 3--20), we have found that the evolution of geometric and electronic properties with size reflects a change in the nature of the bonding from van der Waals to metallic and then bulk-like. The cluster sizes with extra stability agree well with the predictions of the jellium model. In the 4d series of transition metal (TM) clusters, as the d-type bonding becomes more important, the preferred geometric structure changes from icosahedral (Y, Zr), to distorted compact structures (Nb, Mo), and FCC or simple cubic crystal fragments (Tc, Ru, Rh) due to the localized nature of the d-type orbital. Analysis of relative isomer energies and their electronic density of states suggest that these clusters tend to follow a maximum hardness principle (MHP). For A4B12 clusters (A is divalent, B is monovalent), we found unusually large (on average 1.95 eV) HOMO-LUMO gap values. This shows the extra stability at an electronic closed shell (20 electrons) predicted by the jellium model. The importance of symmetry, closed electronic and ionic shells in stability is shown by the relative stability of homotops of Mg4Ag12 which also provides support for the hypothesis that clusters that satisfy more than one stability criterion ("double magic") should be particularly stable.
Semiclassical Origin of Superdeformed Shell Structure in the Spheroidal Cavity Model

NASA Astrophysics Data System (ADS)

Arita, K.; Sugita, A.; Matsuyanagi, K.

1998-12-01

Classical periodic orbits responsible for emergence of the superdeformed shell structures of single-particle motion in spheroidal cavities are identified and their relative contributions to the shell structures are evaluated. Both prolate and oblate superdeformations (axis ratio approximately 2:1) as well as prolate hyperdeformation (axis ratio approximately 3:1) are investigated. Fourier transforms of quantum spectra clearly show that three-dimensional periodic orbits born out of bifurcations of planar orbits in the equatorial plane become predominant at large prolate deformations, while butterfly-shaped planar orbits bifurcated from linear orbits along the minor axis are important at large oblate deformations.
Detection of Another Molecular Bubble in the Galactic Center

NASA Astrophysics Data System (ADS)

Tsujimoto, Shiho; Oka, Tomoharu; Takekawa, Shunya; Yamada, Masaya; Tokuyama, Sekito; Iwata, Yuhei; Roll, Justin A.

2018-04-01

The l=-1\\buildrel{\\circ}\\over{.} 2 region in the Galactic center has a high CO J = 3–2/J = 1–0 intensity ratio and extremely broad velocity width. This paper reports the detection of five expanding shells in the l=-1\\buildrel{\\circ}\\over{.} 2 region based on the CO J = 1–0, 13CO J = 1–0, CO J = 3–2, and SiO J = 8–7 line data sets obtained with the Nobeyama Radio Observatory 45 m telescope and James Clerk Maxwell Telescope. The kinetic energy and expansion time of the expanding shells are estimated to be {10}48.3{--50.8} erg and {10}4.7{--5.0} yr, respectively. The origin of these expanding shells is discussed. The total kinetic energy of 1051 erg and the typical expansion time of ∼105 yr correspond to multiple supernova explosions at a rate of 10‑5–10‑4 yr‑1. This indicates that the l=-1\\buildrel{\\circ}\\over{.} 2 region may be a molecular bubble associated with an embedded massive star cluster, although the absence of an infrared counterpart makes this interpretation somewhat controversial. The expansion time of the shells increases as the Galactic longitude decreases, suggesting that the massive star cluster is moving from Galactic west to east with respect to the interacting molecular gas. We propose a model wherein the cluster is moving along the innermost x 1 orbit and the interacting gas collides with it from the Galactic eastern side.
Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of Intershell Interactions

NASA Astrophysics Data System (ADS)

Seth, Priyanka; Hansmann, Philipp; van Roekeghem, Ambroise; Vaugier, Loig; Biermann, Silke

2017-08-01

The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose and benchmark a scheme for determining the effective local Coulomb interactions for charge-transfer oxides and related compounds. Intershell interactions between electrons in the correlated shell and ligand orbitals are taken into account in an effective manner, leading to a reduction of the effective local interactions on the correlated shell. Our scheme resolves inconsistencies in the determination of effective interactions as obtained by standard methods for a wide range of materials, and allows for a conceptual understanding of the relation of cluster model and dynamical mean field-based electronic structure calculations.
Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of Intershell Interactions.

PubMed

Seth, Priyanka; Hansmann, Philipp; van Roekeghem, Ambroise; Vaugier, Loig; Biermann, Silke

2017-08-04

The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose and benchmark a scheme for determining the effective local Coulomb interactions for charge-transfer oxides and related compounds. Intershell interactions between electrons in the correlated shell and ligand orbitals are taken into account in an effective manner, leading to a reduction of the effective local interactions on the correlated shell. Our scheme resolves inconsistencies in the determination of effective interactions as obtained by standard methods for a wide range of materials, and allows for a conceptual understanding of the relation of cluster model and dynamical mean field-based electronic structure calculations.
Charge-doping and chemical composition-driven magnetocrystalline anisotropy in CoPt core-shell alloy clusters

NASA Astrophysics Data System (ADS)

Ruiz-Díaz, P.; Muñoz-Navia, M.; Dorantes-Dávila, J.

2018-03-01

Charge-doping together with 3 d-4 d alloying emerges as promising mechanisms for tailoring the magnetic properties of low-dimensional systems. Here, throughout ab initio calculations, we present a systematic overview regarding the impact of both electron(hole) charge-doping and chemical composition on the magnetocrystalline anisotropy (MA) of CoPt core-shell alloy clusters. By taking medium-sized Co n Pt m ( N = n + m = 85) octahedral-like alloy nanoparticles for some illustrative core-sizes as examples, we found enhanced MA energies and large induced spin(orbital) moments in Pt-rich clusters. Moreover, depending on the Pt-core-size, both in-plane and off-plane directions of magnetization are observed. In general, the MA of these binary compounds further stabilizes upon charge-doping. In addition, in the clusters with small MA, the doping promotes magnetization switching. Insights into the microscopical origins of the MA behavior are associated to changes in the electronic structure of the clusters. [Figure not available: see fulltext.
An experimental and theoretical study of the valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine

NASA Astrophysics Data System (ADS)

Holland, D. M. P.; Powis, I.; Trofimov, A. B.; Menzies, R. C.; Potts, A. W.; Karlsson, L.; Badsyuk, I. L.; Moskovskaya, T. E.; Gromov, E. V.; Schirmer, J.

2017-10-01

The valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine have been studied both experimentally and theoretically. Synchrotron radiation has been employed to record angle resolved photoelectron spectra in the photon energy range 20-100 eV, and these have enabled anisotropy parameters and branching ratios to be derived. The experimental results have been compared with theoretical predictions obtained using the continuum multiple scattering Xα approach. This comparison shows that the anisotropy parameter associated with the nominally chlorine lone-pair orbital lying in the molecular plane is strongly affected by the atomic Cooper minimum. In contrast, the photoionization dynamics of the second lone-pair orbital, orientated perpendicular to the molecular plane, seem relatively unaffected by this atomic phenomenon. The outer valence ionization has been studied theoretically using the third-order algebraic-diagrammatic construction (ADC(3)) approximation scheme for the one-particle Green's function, the outer valence Green's function method, and the equation-of-motion (EOM) coupled cluster (CC) theory at the level of the EOM-IP-CCSD and EOM-EE-CC3 models. The convergence of the results to the complete basis set limit has been investigated. The ADC(3) method has been employed to compute the complete valence shell ionization spectra of 2-chloropyridine and 3-chloropyridine. The relaxation mechanism for ionization of the nitrogen σ-type lone-pair orbital (σN LP) has been found to be different to that for the corresponding chlorine lone-pair (σCl LP). For the σN LP orbital, π-π* excitations play the main role in the screening of the lone-pair hole. In contrast, excitations localized at the chlorine site involving the chlorine πCl LP lone-pair and the Cl 4p Rydberg orbital are the most important for the σCl LP orbital. The calculated photoelectron spectra have allowed assignments to be proposed for most of the structure observed in the experimental spectra. The theoretical work also highlights the formation of satellite states, due to the breakdown of the single particle model of ionization, in the inner valence region.
An experimental and theoretical study of the valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine.

PubMed

Holland, D M P; Powis, I; Trofimov, A B; Menzies, R C; Potts, A W; Karlsson, L; Badsyuk, I L; Moskovskaya, T E; Gromov, E V; Schirmer, J

2017-10-28

The valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine have been studied both experimentally and theoretically. Synchrotron radiation has been employed to record angle resolved photoelectron spectra in the photon energy range 20-100 eV, and these have enabled anisotropy parameters and branching ratios to be derived. The experimental results have been compared with theoretical predictions obtained using the continuum multiple scattering Xα approach. This comparison shows that the anisotropy parameter associated with the nominally chlorine lone-pair orbital lying in the molecular plane is strongly affected by the atomic Cooper minimum. In contrast, the photoionization dynamics of the second lone-pair orbital, orientated perpendicular to the molecular plane, seem relatively unaffected by this atomic phenomenon. The outer valence ionization has been studied theoretically using the third-order algebraic-diagrammatic construction (ADC(3)) approximation scheme for the one-particle Green's function, the outer valence Green's function method, and the equation-of-motion (EOM) coupled cluster (CC) theory at the level of the EOM-IP-CCSD and EOM-EE-CC3 models. The convergence of the results to the complete basis set limit has been investigated. The ADC(3) method has been employed to compute the complete valence shell ionization spectra of 2-chloropyridine and 3-chloropyridine. The relaxation mechanism for ionization of the nitrogen σ-type lone-pair orbital (σ N LP ) has been found to be different to that for the corresponding chlorine lone-pair (σ Cl LP ). For the σ N LP orbital, π-π* excitations play the main role in the screening of the lone-pair hole. In contrast, excitations localized at the chlorine site involving the chlorine π Cl LP lone-pair and the Cl 4p Rydberg orbital are the most important for the σ Cl LP orbital. The calculated photoelectron spectra have allowed assignments to be proposed for most of the structure observed in the experimental spectra. The theoretical work also highlights the formation of satellite states, due to the breakdown of the single particle model of ionization, in the inner valence region.
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals

NASA Astrophysics Data System (ADS)

Hansen, Andreas; Liakos, Dimitrios G.; Neese, Frank

2011-12-01

A production level implementation of the high-spin open-shell (spin unrestricted) single reference coupled pair, quadratic configuration interaction and coupled cluster methods with up to doubly excited determinants in the framework of the local pair natural orbital (LPNO) concept is reported. This work is an extension of the closed-shell LPNO methods developed earlier [F. Neese, F. Wennmohs, and A. Hansen, J. Chem. Phys. 130, 114108 (2009), 10.1063/1.3086717; F. Neese, A. Hansen, and D. G. Liakos, J. Chem. Phys. 131, 064103 (2009), 10.1063/1.3173827]. The internal space is spanned by localized orbitals, while the external space for each electron pair is represented by a truncated PNO expansion. The laborious integral transformation associated with the large number of PNOs becomes feasible through the extensive use of density fitting (resolution of the identity (RI)) techniques. Technical complications arising for the open-shell case and the use of quasi-restricted orbitals for the construction of the reference determinant are discussed in detail. As in the closed-shell case, only three cutoff parameters control the average number of PNOs per electron pair, the size of the significant pair list, and the number of contributing auxiliary basis functions per PNO. The chosen threshold default values ensure robustness and the results of the parent canonical methods are reproduced to high accuracy. Comprehensive numerical tests on absolute and relative energies as well as timings consistently show that the outstanding performance of the LPNO methods carries over to the open-shell case with minor modifications. Finally, hyperfine couplings calculated with the variational LPNO-CEPA/1 method, for which a well-defined expectation value type density exists, indicate the great potential of the LPNO approach for the efficient calculation of molecular properties.
An algebraic cluster model based on the harmonic oscillator basis

NASA Technical Reports Server (NTRS)

Levai, Geza; Cseh, J.

1995-01-01

We discuss the semimicroscopic algebraic cluster model introduced recently, in which the internal structure of the nuclear clusters is described by the harmonic oscillator shell model, while their relative motion is accounted for by the Vibron model. The algebraic formulation of the model makes extensive use of techniques associated with harmonic oscillators and their symmetry group, SU(3). The model is applied to some cluster systems and is found to reproduce important characteristics of nuclei in the sd-shell region. An approximate SU(3) dynamical symmetry is also found to hold for the C-12 + C-12 system.
Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Datta, Dipayan, E-mail: datta@uni-mainz.de; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

2014-09-14

An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for the COSCC approachmore » are presented. Orbital-relaxation effects due to the electric-field perturbation are treated via the Z-vector technique. We present calculations of the dipole moments for a number of doublet radicals in their ground states using restricted open-shell Hartree-Fock (ROHF) and quasi-restricted HF (QRHF) orbitals in order to demonstrate the applicability of our analytic scheme for computing energy derivatives. We also report calculations of the chlorine electric-field gradients and nuclear quadrupole-coupling constants for the CCl, CH{sub 2}Cl, ClO{sub 2}, and SiCl radicals.« less
Shell Corrections Stabilizing Superheavy Nuclei and Semi-spheroidal Atomic Clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poenaru, Dorin N.

2008-01-24

The macroscopic-microscopic method is used to illustrate the shell effect stabilizing superheavy nuclei and to study the stability of semi-spheroidal clusters deposited on planar surfaces. The alpha decay of superheavy nuclei is calculated using three models: the analytical superasymmetric fission model; the universal curve, and the semiempirical formula taking into account the shell effects. Analytical relationships are obtained for the energy levels of the new semi-spheroidal harmonic oscillator (SSHO) single-particle model and for the surface and curvature energies of the semi-spheroidal clusters. The maximum degeneracy of the SSHO is reached at a super-deformed prolate shape for which the minimum ofmore » the liquid drop model energy is also attained.« less
Effects of single atom doping on the ultrafast electron dynamics of M1Au24(SR)18 (M = Pd, Pt) nanoclusters

NASA Astrophysics Data System (ADS)

Zhou, Meng; Qian, Huifeng; Sfeir, Matthew Y.; Nobusada, Katsuyuki; Jin, Rongchao

2016-03-01

Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped clusters, it is highly desirable to probe the excited state behavior. Here, we report the ultrafast relaxation dynamics of doped M1@Au24(SR)18 (M = Pd, Pt; R = CH2CH2Ph) clusters using femtosecond visible and near infrared transient absorption spectroscopy. Three relaxation components are identified for both mono-doped clusters: (1) sub-picosecond relaxation within the M1Au12 core states; (2) core to shell relaxation in a few picoseconds; and (3) relaxation back to the ground state in more than one nanosecond. Despite similar relaxation pathways for the two doped nanoclusters, the coupling between the metal core and surface ligands is accelerated by over 30% in the case of the Pt dopant compared with the Pd dopant. Compared to Pd doping, the case of Pt doping leads to much more drastic changes in the steady state and transient absorption of the clusters, which indicates that the 5d orbitals of the Pt atom are more strongly mixed with Au 5d and 6s orbitals than the 4d orbitals of the Pd dopant. These results demonstrate that a single foreign atom can lead to entirely different excited state spectral features of the whole cluster compared to the parent Au25(SR)18 cluster. The detailed excited state dynamics of atomically precise Pd/Pt doped gold clusters help further understand their properties and benefit the development of energy-related applications.Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped clusters, it is highly desirable to probe the excited state behavior. Here, we report the ultrafast relaxation dynamics of doped M1@Au24(SR)18 (M = Pd, Pt; R = CH2CH2Ph) clusters using femtosecond visible and near infrared transient absorption spectroscopy. Three relaxation components are identified for both mono-doped clusters: (1) sub-picosecond relaxation within the M1Au12 core states; (2) core to shell relaxation in a few picoseconds; and (3) relaxation back to the ground state in more than one nanosecond. Despite similar relaxation pathways for the two doped nanoclusters, the coupling between the metal core and surface ligands is accelerated by over 30% in the case of the Pt dopant compared with the Pd dopant. Compared to Pd doping, the case of Pt doping leads to much more drastic changes in the steady state and transient absorption of the clusters, which indicates that the 5d orbitals of the Pt atom are more strongly mixed with Au 5d and 6s orbitals than the 4d orbitals of the Pd dopant. These results demonstrate that a single foreign atom can lead to entirely different excited state spectral features of the whole cluster compared to the parent Au25(SR)18 cluster. The detailed excited state dynamics of atomically precise Pd/Pt doped gold clusters help further understand their properties and benefit the development of energy-related applications. Electronic supplementary information (ESI) available: The pump dependent transient absorption spectra and the corresponding global analysis results. See DOI: 10.1039/c6nr01008c
Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals

NASA Astrophysics Data System (ADS)

Liu, Junzi; Shen, Yue; Asthana, Ayush; Cheng, Lan

2018-01-01

A novel implementation of the two-component spin-orbit (SO) coupled-cluster singles and doubles (CCSD) method and the CCSD augmented with the perturbative inclusion of triple excitations [CCSD(T)] method using mean-field SO integrals is reported. The new formulation of SO-CCSD(T) features an atomic-orbital-based algorithm for the particle-particle ladder term in the CCSD equation, which not only removes the computational bottleneck associated with the large molecular-orbital integral file but also accelerates the evaluation of the particle-particle ladder term by around a factor of 4 by taking advantage of the spin-free nature of the instantaneous electron-electron Coulomb interaction. Benchmark calculations of the SO splittings for the thallium atom and a set of diatomic 2Π radicals as well as of the bond lengths and harmonic frequencies for a set of closed-shell diatomic molecules are presented. The basis-set and core-correlation effects in the calculations of these properties have been carefully analyzed.
Singlet-paired coupled cluster theory for open shells

NASA Astrophysics Data System (ADS)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

2016-06-01

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.
Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Bozkaya, Uǧur

2013-09-01

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)], 10.1063/1.3665134 are presented. The OMP3 method is applied to problematic chemical systems with challenging electronic structures. The performance of the OMP3 method is compared with those of canonical second-order Møller-Plesset perturbation theory (MP2), third-order Møller-Plesset perturbation theory (MP3), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] for investigating equilibrium geometries, vibrational frequencies, and open-shell reaction energies. For bond lengths, the performance of OMP3 is in between those of MP3 and CCSD. For harmonic vibrational frequencies, the OMP3 method significantly eliminates the singularities arising from the abnormal response contributions observed for MP3 in case of symmetry-breaking problems, and provides noticeably improved vibrational frequencies for open-shell molecules. For open-shell reaction energies, OMP3 exhibits a better performance than MP3 and CCSD as in case of barrier heights and radical stabilization energies. As discussed in previous studies, the OMP3 method is several times faster than CCSD in energy computations. Further, in analytic gradient computations for the CCSD method one needs to solve λ-amplitude equations, however for OMP3 one does not since λ _{ab}^{ij(1)} = t_{ij}^{ab(1)} and λ _{ab}^{ij(2)} = t_{ij}^{ab(2)}. Additionally, one needs to solve orbital Z-vector equations for CCSD, but for OMP3 orbital response contributions are zero owing to the stationary property of OMP3. Overall, for analytic gradient computations the OMP3 method is several times less expensive than CCSD (roughly ˜4-6 times). Considering the balance of computational cost and accuracy we conclude that the OMP3 method emerges as a very useful tool for the study of electronically challenging chemical systems.
Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory.

PubMed

Bozkaya, Uğur

2013-09-14

Analytic energy gradients for the orbital-optimized third-order Møller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)] are presented. The OMP3 method is applied to problematic chemical systems with challenging electronic structures. The performance of the OMP3 method is compared with those of canonical second-order Møller-Plesset perturbation theory (MP2), third-order Møller-Plesset perturbation theory (MP3), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] for investigating equilibrium geometries, vibrational frequencies, and open-shell reaction energies. For bond lengths, the performance of OMP3 is in between those of MP3 and CCSD. For harmonic vibrational frequencies, the OMP3 method significantly eliminates the singularities arising from the abnormal response contributions observed for MP3 in case of symmetry-breaking problems, and provides noticeably improved vibrational frequencies for open-shell molecules. For open-shell reaction energies, OMP3 exhibits a better performance than MP3 and CCSD as in case of barrier heights and radical stabilization energies. As discussed in previous studies, the OMP3 method is several times faster than CCSD in energy computations. Further, in analytic gradient computations for the CCSD method one needs to solve λ-amplitude equations, however for OMP3 one does not since λ(ab)(ij(1))=t(ij)(ab(1)) and λ(ab)(ij(2))=t(ij)(ab(2)). Additionally, one needs to solve orbital Z-vector equations for CCSD, but for OMP3 orbital response contributions are zero owing to the stationary property of OMP3. Overall, for analytic gradient computations the OMP3 method is several times less expensive than CCSD (roughly ~4-6 times). Considering the balance of computational cost and accuracy we conclude that the OMP3 method emerges as a very useful tool for the study of electronically challenging chemical systems.
Hydration of copper(II): new insights from density functional theory and the COSMO solvation model.

PubMed

Bryantsev, Vyacheslav S; Diallo, Mamadou S; van Duin, Adri C T; Goddard, William A

2008-09-25

The hydrated structure of the Cu(II) ion has been a subject of ongoing debate in the literature. In this article, we use density functional theory (B3LYP) and the COSMO continuum solvent model to characterize the structure and stability of [Cu(H2O)n](2+) clusters as a function of coordination number (4, 5, and 6) and cluster size (n = 4-18). We find that the most thermodynamically favored Cu(II) complexes in the gas phase have a very open four-coordinate structure. They are formed from a stable square-planar [Cu(H2O)8](2+) core stabilized by an unpaired electron in the Cu(II) ion d(x(2)-y(2)) orbital. This is consistent with cluster geometries suggested by recent mass-spectrometric experiments. In the aqueous phase, we find that the more compact five-coordinate square-pyramidal geometry is more stable than either the four-coordinate or six-coordinate clusters in agreement with recent combined EXAFS and XANES studies of aqueous solutions of Cu(II). However, a small energetic difference (approximately 1.4 kcal/mol) between the five- and six-coordinate models with two full hydration shells around the metal ion suggests that both forms may coexist in solution.
Effects of stomata clustering on leaf gas exchange.

PubMed

Lehmann, Peter; Or, Dani

2015-09-01

A general theoretical framework for quantifying the stomatal clustering effects on leaf gaseous diffusive conductance was developed and tested. The theory accounts for stomatal spacing and interactions among 'gaseous concentration shells'. The theory was tested using the unique measurements of Dow et al. (2014) that have shown lower leaf diffusive conductance for a genotype of Arabidopsis thaliana with clustered stomata relative to uniformly distributed stomata of similar size and density. The model accounts for gaseous diffusion: through stomatal pores; via concentration shells forming at pore apertures that vary with stomata spacing and are thus altered by clustering; and across the adjacent air boundary layer. Analytical approximations were derived and validated using a numerical model for 3D diffusion equation. Stomata clustering increases the interactions among concentration shells resulting in larger diffusive resistance that may reduce fluxes by 5-15%. A similar reduction in conductance was found for clusters formed by networks of veins. The study resolves ambiguities found in the literature concerning stomata end-corrections and stomatal shape, and provides a new stomata density threshold for diffusive interactions of overlapping vapor shells. The predicted reduction in gaseous exchange due to clustering, suggests that guard cell function is impaired, limiting stomatal aperture opening. © 2015 The Authors. New Phytologist © 2015 New Phytologist Trust.
Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling.

PubMed

Wang, Zhifan; Hu, Shu; Wang, Fan; Guo, Jingwei

2015-04-14

In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis set without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.

Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Zhifan; Hu, Shu; Guo, Jingwei

2015-04-14

In this work, we report implementation of the equation-of-motion coupled-cluster method for doubly ionized states (EOM-DIP-CC) with spin-orbit coupling (SOC) using a closed-shell reference. Double ionization potentials (DIPs) are calculated in the space spanned by 2h and 3h1p determinants with the EOM-DIP-CC approach at the CC singles and doubles level (CCSD). Time-reversal symmetry together with spatial symmetry is exploited to reduce computational effort. To circumvent the problem of unstable dianion references when diffuse basis functions are included, nuclear charges are scaled. Effect of this stabilization potential on DIPs is estimated based on results from calculations using a small basis setmore » without diffuse basis functions. DIPs and excitation energies of some low-lying states for a series of open-shell atoms and molecules containing heavy elements with two unpaired electrons have been calculated with the EOM-DIP-CCSD approach. Results show that this approach is able to afford a reliable description on SOC splitting. Furthermore, the EOM-DIP-CCSD approach is shown to provide reasonable excitation energies for systems with a dianion reference when diffuse basis functions are not employed.« less
Superclustering in the explosion scenario. II - Prolate spheroidal shells from superconducting cosmic strings

NASA Technical Reports Server (NTRS)

Borden, David; Ostriker, Jeremiah P.; Weinberg, David H.

1989-01-01

If galaxies form on shells, then clusters of galaxies should form at the vertices where three shells intersect. Weinberg, Ostriker, and Dekel (WOD, 1989) studied this picture quantitatively and found that an intersecting spherical shell model reproduces many of the properties of the observed distribution of galaxy clusters, but that too much superclustering is produced. In this paper, the WOD analysis is repeated with prolate spheroids that could be created by superconducting cosmic strings. It is found that most of the attractive features of the WOD model are maintained in the more general case and there is slight improvement in some aspects, but that the overall problem of excessive superclustering is not really alleviated.
Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity.

PubMed

Ji, Wen-Xin; Xu, Wei; Schwarz, W H Eugen; Wang, Shu-Guang

2015-03-15

Lanthanide trihalide molecules LnX3 (X = F, Cl, Br, I) were quantum chemically investigated, in particular detail for Ln = Lu (lutetium). We applied density functional theory (DFT) at the nonrelativistic and scalar and SO-coupled relativistic levels, and also the ab initio coupled cluster approach. The chemically active electron shells of the lanthanide atoms comprise the 5d and 6s (and 6p) valence atomic orbitals (AO) and also the filled inner 4f semivalence and outer 5p semicore shells. Four different frozen-core approximations for Lu were compared: the (1s(2) -4d(10) ) [Pd] medium core, the [Pd+5s(2) 5p(6) = Xe] and [Pd+4f(14) ] large cores, and the [Pd+4f(14) +5s(2) 5p(6) ] very large core. The errors of LuX bonding are more serious on freezing the 5p(6) shell than the 4f(14) shell, more serious upon core-freezing than on the effective-core-potential approximation. The LnX distances correlate linearly with the AO radii of the ionic outer shells, Ln(3+) -5p(6) and X(-) -np(6) , characteristic for dominantly ionic Ln(3+) -X(-) binding. The heavier halogen atoms also bind covalently with the Ln-5d shell. Scalar relativistic effects contract and destabilize the LuX bonds, spin orbit coupling hardly affects the geometries but the bond energies, owing to SO effects in the free atoms. The relativistic changes of bond energy BE, bond length Re , bond force k, and bond stretching frequency vs do not follow the simple rules of Badger and Gordy (Re ∼BE∼k∼vs ). The so-called degeneracy-driven covalence, meaning strong mixing of accidentally near-degenerate, nearly nonoverlapping AOs without BE contribution is critically discussed. © 2015 Wiley Periodicals, Inc.
High Level ab initio Predictions of the Energetics of mCO2•(H2O)n (n = 1-3, m = 1-12) Clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thanthiriwatte, Sahan; Duke, Jessica R.; Jackson, Virgil E.

Electronic structure calculations at the correlated molecular orbital theory and density functional theory levels have been used to generate a reliable set of clustering energies for up to three water molecules in carbon dioxide clusters up to n = 12. The structures and energetics are dominated by Lewis acid-base interactions with hydrogen bonding interactions playing a lesser energetic role. The actual binding energies are somewhat larger than might be expected. The correlated molecular orbital MP2 method and density functional theory with the ωB97X exchange-correlation functional provide good results for the energetics of the clusters but the B3LYP and ωB97X-D functionalsmore » do not. Seven CO2 molecules form the first solvent shell about a single H2O with four CO2 molecules interacting with the H2O via Lewis acid-base interactions, two CO2 interacting with the H2O by hydrogen bonds, and the seventh CO2 completing the shell. The Lewis acid-base and weak hydrogen bond interactions between the water molecules and the CO2 molecules are strong enough to disrupt the trimer ring configuration for as few as seven CO2 molecules. Calculated 13C NMR chemical shifts for mCO2•(H2O)n show little change with respect to the number of H2O or CO2 molecules in the cluster. The O-H stretching frequencies do exhibit shifts that can provide information about the interactions between water and CO2 molecules.« less
A coupled-cluster study of photodetachment cross sections of closed-shell anions

NASA Astrophysics Data System (ADS)

Cukras, Janusz; Decleva, Piero; Coriani, Sonia

2014-11-01

We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H-, Li-, Na-, F-, Cl-, and OH-. The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species.
A coupled-cluster study of photodetachment cross sections of closed-shell anions.

PubMed

Cukras, Janusz; Decleva, Piero; Coriani, Sonia

2014-11-07

We investigate the performance of Stieltjes Imaging applied to Lanczos pseudo-spectra generated at the coupled cluster singles and doubles, coupled cluster singles and approximate iterative doubles and coupled cluster singles levels of theory in modeling the photodetachment cross sections of the closed shell anions H(-), Li(-), Na(-), F(-), Cl(-), and OH(-). The accurate description of double excitations is found to play a much more important role than in the case of photoionization of neutral species.
Cluster shell model: I. Structure of 9Be, 9B

NASA Astrophysics Data System (ADS)

Della Rocca, V.; Iachello, F.

2018-05-01

We calculate energy spectra, electromagnetic transition rates, longitudinal and transverse electron scattering form factors and log ft values for beta decay in 9Be, 9B, within the framework of a cluster shell model. By comparing with experimental data, we find strong evidence for the structure of these nuclei to be two α-particles in a dumbbell configuration with Z2 symmetry, plus an additional nucleon.
Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

PubMed Central

Svendsen, Hallvard F.; Merz, Kenneth M.

2009-01-01

A method is presented to explicitly represent the first solvation shell in continuum solvation calculations. Initial solvation shell geometries were generated with classical molecular dynamics simulations. Clusters consisting of solute and 5 solvent molecules were fully relaxed in quantum mechanical calculations. The free energy of solvation of the solute was calculated from the free energy of formation of the cluster and the solvation free energy of the cluster calculated with continuum solvation models. The method has been implemented with two continuum solvation models, a Poisson-Boltzmann model and the IEF-PCM model. Calculations were carried out for a set of 60 ionic species. Implemented with the Poisson-Boltzmann model the method gave an unsigned average error of 2.1 kcal/mol and a RMSD of 2.6 kcal/mol for anions, for cations the unsigned average error was 2.8 kcal/mol and the RMSD 3.9 kcal/mol. Similar results were obtained with the IEF-PCM model. PMID:19425558
THE INFLUENCE OF ORBITAL ECCENTRICITY ON TIDAL RADII OF STAR CLUSTERS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Webb, Jeremy J.; Harris, William E.; Sills, Alison

2013-02-20

We have performed N-body simulations of star clusters orbiting in a spherically symmetric smooth galactic potential. The model clusters cover a range of initial half-mass radii and orbital eccentricities in order to test the historical assumption that the tidal radius of a cluster is imposed at perigalacticon. The traditional assumption for globular clusters is that since the internal relaxation time is larger than its orbital period, the cluster is tidally stripped at perigalacticon. Instead, our simulations show that a cluster with an eccentric orbit does not need to fully relax in order to expand. After a perigalactic pass, a clustermore » recaptures previously unbound stars, and the tidal shock at perigalacticon has the effect of energizing inner region stars to larger orbits. Therefore, instead of the limiting radius being imposed at perigalacticon, it more nearly traces the instantaneous tidal radius of the cluster at any point in the orbit. We present a numerical correction factor to theoretical tidal radii calculated at perigalacticon which takes into consideration both the orbital eccentricity and current orbital phase of the cluster.« less
Orbits of Selected Globular Clusters in the Galactic Bulge

NASA Astrophysics Data System (ADS)

Pérez-Villegas, A.; Rossi, L.; Ortolani, S.; Casotto, S.; Barbuy, B.; Bica, E.

2018-05-01

We present orbit analysis for a sample of eight inner bulge globular clusters, together with one reference halo object. We used proper motion values derived from long time base CCD data. Orbits are integrated in both an axisymmetric model and a model including the Galactic bar potential. The inclusion of the bar proved to be essential for the description of the dynamical behaviour of the clusters. We use the Monte Carlo scheme to construct the initial conditions for each cluster, taking into account the uncertainties in the kinematical data and distances. The sample clusters show typically maximum height to the Galactic plane below 1.5 kpc, and develop rather eccentric orbits. Seven of the bulge sample clusters share the orbital properties of the bar/bulge, having perigalactic and apogalatic distances, and maximum vertical excursion from the Galactic plane inside the bar region. NGC 6540 instead shows a completely different orbital behaviour, having a dynamical signature of the thick disc. Both prograde and prograde-retrograde orbits with respect to the direction of the Galactic rotation were revealed, which might characterise a chaotic behaviour.
Orbital-optimized MP2.5 and its analytic gradients: Approaching CCSD(T) quality for noncovalent interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bozkaya, Uğur, E-mail: ugur.bozkaya@atauni.edu.tr; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332; Sherrill, C. David

2014-11-28

Orbital-optimized MP2.5 [or simply “optimized MP2.5,” OMP2.5, for short] and its analytic energy gradients are presented. The cost of the presented method is as much as that of coupled-cluster singles and doubles (CCSD) [O(N{sup 6}) scaling] for energy computations. However, for analytic gradient computations the OMP2.5 method is only half as expensive as CCSD because there is no need to solve λ{sub 2}-amplitude equations for OMP2.5. The performance of the OMP2.5 method is compared with that of the standard second-order Møller–Plesset perturbation theory (MP2), MP2.5, CCSD, and coupled-cluster singles and doubles with perturbative triples (CCSD(T)) methods for equilibrium geometries, hydrogenmore » transfer reactions between radicals, and noncovalent interactions. For bond lengths of both closed and open-shell molecules, the OMP2.5 method improves upon MP2.5 and CCSD by 38%–43% and 31%–28%, respectively, with Dunning's cc-pCVQZ basis set. For complete basis set (CBS) predictions of hydrogen transfer reaction energies, the OMP2.5 method exhibits a substantially better performance than MP2.5, providing a mean absolute error of 1.1 kcal mol{sup −1}, which is more than 10 times lower than that of MP2.5 (11.8 kcal mol{sup −1}), and comparing to MP2 (14.6 kcal mol{sup −1}) there is a more than 12-fold reduction in errors. For noncovalent interaction energies (at CBS limits), the OMP2.5 method maintains the very good performance of MP2.5 for closed-shell systems, and for open-shell systems it significantly outperforms MP2.5 and CCSD, and approaches CCSD(T) quality. The MP2.5 errors decrease by a factor of 5 when the optimized orbitals are used for open-shell noncovalent interactions, and comparing to CCSD there is a more than 3-fold reduction in errors. Overall, the present application results indicate that the OMP2.5 method is very promising for open-shell noncovalent interactions and other chemical systems with difficult electronic structures.« less
Correlation of molecular valence- and K-shell photoionization resonances with bond lengths

NASA Technical Reports Server (NTRS)

Sheehy, J. A.; Gil, T. J.; Winstead, C. L.; Farren, R. E.; Langhoff, P. W.

1989-01-01

The relationship between the interatomic distance and the positions of valence-shell and K-shell sigma(asterisk) photoionization resonances is investigated theoretically for the molecules C2, F2, N2, O2, CO, NO, C2H2, C2H4, C2H6, HCN, H2CO, N20, CO2, and C2N2. The results of molecular-orbital computations are presented in three-dimensional diagrams, which are shown to be similar to the wave functions of a particle in a cylindrical well, confirming the validity of free-electron molecular-orbital (FEMO) approximations for modeling the potential along the symmetry axis. FEMO orbital energies and resonance positions are found to be in good agreement with previous theoretical and experimental results. Also included is a Feshbach-Fano analysis of the relevance of virtual-valence orbitals to the appearance of single-channel resonances in molecular photoionization cross sections.
Hartree-Fock calculation of the differential photoionization cross sections of small Li clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galitskiy, S. A.; Artemyev, A. N.; Jänkälä, K.

2015-01-21

Cross sections and angular distribution parameters for the single-photon ionization of all electron orbitals of Li{sub 2−8} are systematically computed in a broad interval of the photoelectron kinetic energies for the energetically most stable geometry of each cluster. Calculations of the partial photoelectron continuum waves in clusters are carried out by the single center method within the Hartree-Fock approximation. We study photoionization cross sections per one electron and analyze in some details general trends in the photoionization of inner and outer shells with respect to the size and geometry of a cluster. The present differential cross sections computed for Li{submore » 2} are in a good agreement with the available theoretical data, whereas those computed for Li{sub 3−8} clusters can be considered as theoretical predictions.« less
Effects of single atom doping on the ultrafast electron dynamics of M1Au24(SR)18 (M = Pd, Pt) nanoclusters.

PubMed

Zhou, Meng; Qian, Huifeng; Sfeir, Matthew Y; Nobusada, Katsuyuki; Jin, Rongchao

2016-04-07

Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped clusters, it is highly desirable to probe the excited state behavior. Here, we report the ultrafast relaxation dynamics of doped M1@Au24(SR)18 (M = Pd, Pt; R = CH2CH2Ph) clusters using femtosecond visible and near infrared transient absorption spectroscopy. Three relaxation components are identified for both mono-doped clusters: (1) sub-picosecond relaxation within the M1Au12 core states; (2) core to shell relaxation in a few picoseconds; and (3) relaxation back to the ground state in more than one nanosecond. Despite similar relaxation pathways for the two doped nanoclusters, the coupling between the metal core and surface ligands is accelerated by over 30% in the case of the Pt dopant compared with the Pd dopant. Compared to Pd doping, the case of Pt doping leads to much more drastic changes in the steady state and transient absorption of the clusters, which indicates that the 5d orbitals of the Pt atom are more strongly mixed with Au 5d and 6s orbitals than the 4d orbitals of the Pd dopant. These results demonstrate that a single foreign atom can lead to entirely different excited state spectral features of the whole cluster compared to the parent Au25(SR)18 cluster. The detailed excited state dynamics of atomically precise Pd/Pt doped gold clusters help further understand their properties and benefit the development of energy-related applications.
Effects of single atom doping on the ultrafast electron dynamics of M 1Au 24(SR) 18 (M = Pd, Pt) nanoclusters

DOE PAGES

Zhou, Meng; Qian, Huifeng; Sfeir, Matthew Y.; ...

2016-02-29

Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped clusters, it is highly desirable to probe the excited state behavior. Here, we report the ultrafast relaxation dynamics of doped M 1@Au 24(SR) 18 (M = Pd, Pt; R = CH 2CH 2Ph) clusters using femtosecond visible and near infrared transient absorption spectroscopy. Three relaxation components are identified for both mono-doped clusters: (1) sub-picosecond relaxation within the M 1Au 12 core states; (2) core to shell relaxation in a few picoseconds; and (3)more » relaxation back to the ground state in more than one nanosecond. Despite similar relaxation pathways for the two doped nanoclusters, the coupling between the metal core and surface ligands is accelerated by over 30% in the case of the Pt dopant compared with the Pd dopant. Compared to Pd doping, the case of Pt doping leads to much more drastic changes in the steady state and transient absorption of the clusters, which indicates that the 5d orbitals of the Pt atom are more strongly mixed with Au 5d and 6s orbitals than the 4d orbitals of the Pd dopant. These results demonstrate that a single foreign atom can lead to entirely different excited state spectral features of the whole cluster compared to the parent Au 25(SR) 18 cluster. As a result, the detailed excited state dynamics of atomically precise Pd/Pt doped gold clusters help further understand their properties and benefit the development of energy-related applications.« less
Structure analysis for hole-nuclei close to 132Sn by a large-scale shell-model calculation

NASA Astrophysics Data System (ADS)

Wang, Han-Kui; Sun, Yang; Jin, Hua; Kaneko, Kazunari; Tazaki, Shigeru

2013-11-01

The structure of neutron-rich nuclei with a few holes in respect of the doubly magic nucleus 132Sn is investigated by means of large-scale shell-model calculations. For a considerably large model space, including orbitals allowing both neutron and proton core excitations, an effective interaction for the extended pairing-plus-quadrupole model with monopole corrections is tested through detailed comparison between the calculation and experimental data. By using the experimental energy of the core-excited 21/2+ level in 131In as a benchmark, monopole corrections are determined that describe the size of the neutron N=82 shell gap. The level spectra, up to 5 MeV of excitation in 131In, 131Sn, 130In, 130Cd, and 130Sn, are well described and clearly explained by couplings of single-hole orbitals and by core excitations.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Eriksen, Janus J., E-mail: janusje@chem.au.dk; Jørgensen, Poul; Matthews, Devin A.

The accuracy at which total energies of open-shell atoms and organic radicals may be calculated is assessed for selected coupled cluster perturbative triples expansions, all of which augment the coupled cluster singles and doubles (CCSD) energy by a non-iterative correction for the effect of triple excitations. Namely, the second- through sixth-order models of the recently proposed CCSD(T–n) triples series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)] are compared to the acclaimed CCSD(T) model for both unrestricted as well as restricted open-shell Hartree-Fock (UHF/ROHF) reference determinants. By comparing UHF- and ROHF-based statistical results for a test setmore » of 18 modest-sized open-shell species with comparable RHF-based results, no behavioral differences are observed for the higher-order models of the CCSD(T–n) series in their correlated descriptions of closed- and open-shell species. In particular, we find that the convergence rate throughout the series towards the coupled cluster singles, doubles, and triples (CCSDT) solution is identical for the two cases. For the CCSD(T) model, on the other hand, not only its numerical consistency, but also its established, yet fortuitous cancellation of errors breaks down in the transition from closed- to open-shell systems. The higher-order CCSD(T–n) models (orders n > 3) thus offer a consistent and significant improvement in accuracy relative to CCSDT over the CCSD(T) model, equally for RHF, UHF, and ROHF reference determinants, albeit at an increased computational cost.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior formore » strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.« less
Applications of Shell-Model Techniques to N = 50 Nuclei.

NASA Astrophysics Data System (ADS)

Ji, Xiangdong

Traditional shell-model techniques, which involve setting up and diagonalizing model Hamiltonians in a finite Hilbert space, have been used to treat the N = 50 isotones. A model space with active f_{5over 2}, p_{3over 2}, p_{1over 2} and g_{9over 2} proton orbits is used to simulate the low-lying excitations of these isotones. An effective Hamiltonian which consists of one-body and two-body interactions is obtained by varying a total of 69 parameters to fit over 140 experimental energy levels in nuclei ranging from ^{82 }Ge to ^{96}Pd. The structures of the model wavefunctions calculated with the empirical model Hamiltonian are analyzed and compared with experimental measurements. It is found that the overall level systematics of N = 50 nuclei are well described by the model treatment. In particular, for the nuclei heavier than ^{88}Sr, the present results are not essentially different from those obtained in the p_{1over 2}-g_ {9over 2} model space, and for those lighter than ^{88}Sr, the wavefunctions are dominated by f_{5 over 2}-p_{3over 2}-p _{1over2} configurations. The model predictions for very proton-deficient, very unstable nuclei are presented for further experimental verification. Spectroscopic factors for single-proton-transfer reactions and M1 and E2 transition rates and moments are calculated using these model wavefunctions. Effective strengths of electromagnetic operators are adjusted in order to achieve the best agreement between the model predictions and experimental data. The effective proton charge is determined to be 1.9 e. The spin g-factor is found to be quenched by 16 percent for the fp shell orbits and by 29 percent for the g_{9over 2 } orbit. A new shell-model code which is capable of performing shell-model calculations in a general LS -coupling basis has been constructed. The code can be implemented with shell-model truncation schemes for both the LS -coupling limit and the seniority limit. Examples from the Ni isotopes are used to illustrate applications of the code.
Antihalo effects on reaction cross sections for C14,15,16 isotopes

NASA Astrophysics Data System (ADS)

Matsumoto, Takuma; Yahiro, Masanobu

2014-10-01

We study antihalo effects on reaction cross sections σR for C14,15,16 scattering from a C12 target at 83 MeV/nucleon, using the g-matrix double-folding model. C15 is described by the 14C+n two-body model that reproduces the measured large s-wave spectroscopic factor, i.e., the shell inversion that the 1s1/2 orbital is lower than the 0d5/2 orbital in energy. C16 is described by the 14C+n+n three-body model with the phenomenological three-body force (3BF) that explains the measured small s-wave spectroscopic factor. The 3BF allows the single-particle energies of the 14C+n subsystem to depend on the position r of the second neutron from the center of mass of the subsystem. The 1s1/2 orbital is lower than the 0d5/2 orbital for large r, but the shell inversion is restored for small r. Antihalo effects due to the "partial shell inversion" make σR for C16 smaller than that for C15. We also investigate projectile breakup effects on the mass-number dependence of σR with the continuum-discretized coupled-channel method.

Probing electronic wave functions of sodium-doped clusters: Dyson orbitals, anisotropy parameters, and ionization cross-sections

DOE PAGES

Gunina, Anastasia O.; Krylov, Anna I.

2016-11-14

We apply high-level ab initio methods to describe the electronic structure of small clusters of ammonia and dimethylether (DME) doped with sodium, which provide a model for solvated electrons. We investigate the effect of the solvent and cluster size on the electronic states. We consider both energies and properties, with a focus on the shape of the electronic wave function and the related experimental observables such as photoelectron angular distributions. The central quantity in modeling photoionization experiments is the Dyson orbital, which describes the difference between the initial N-electron and final (N-1)-electron states of a system. Dyson orbitals enter themore » expression of the photoelectron matrix element, which determines total and partial photoionization cross-sections. We compute Dyson orbitals for the Na(NH3)n and Na(DME)m clusters using correlated wave functions (obtained with equation-of-motion coupled-cluster model for electron attachment with single and double substitutions) and compare them with more approximate Hartree-Fock and Kohn-Sham orbitals. As a result, we also analyze the effect of correlation and basis sets on the shapes of Dyson orbitals and the experimental observables.« less
Composition Formulas of Inorganic Compounds in Terms of Cluster Plus Glue Atom Model.

PubMed

Ma, Yanping; Dong, Dandan; Wu, Aimin; Dong, Chuang

2018-01-16

The present paper attempts to identify the molecule-like structural units in inorganic compounds, by applying the so-called "cluster plus glue atom model". This model, originating from metallic glasses and quasi-crystals, describes any structure in terms of a nearest-neighbor cluster and a few outer-shell glue atoms, expressed in the cluster formula [cluster](glue atoms). Similar to the case for normal molecules where the charge transfer occurs within the molecule to meet the commonly known octet electron rule, the octet state is reached after matching the nearest-neighbor cluster with certain outer-shell glue atoms. These kinds of structural units contain information on local atomic configuration, chemical composition, and electron numbers, just as for normal molecules. It is shown that the formulas of typical inorganic compounds, such as fluorides, oxides, and nitrides, satisfy a similar octet electron rule, with the total number of valence electrons per unit formula being multiples of eight.
The orbital motion of the quintuplet cluster—a common origin for the arches and quintuplet clusters?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stolte, A.; Hußmann, B.; Habibi, M.

2014-07-10

We investigate the orbital motion of the Quintuplet cluster near the Galactic center with the aim of constraining formation scenarios of young, massive star clusters in nuclear environments. Three epochs of adaptive optics high-angular resolution imaging with the Keck/NIRC2 and Very Large Telescope/NAOS-CONICA systems were obtained over a time baseline of 5.8 yr, delivering an astrometric accuracy of 0.5-1 mas yr{sup –1}. Proper motions were derived in the cluster reference frame and were used to distinguish cluster members from the majority of the dense field star population toward the inner bulge. Fitting the cluster and field proper motion distributions withmore » two-dimensional (2D) Gaussian models, we derive the orbital motion of the cluster for the first time. The Quintuplet is moving with a 2D velocity of 132 ± 15 km s{sup –1} with respect to the field along the Galactic plane, which yields a three-dimensional orbital velocity of 167 ± 15 km s{sup –1} when combined with the previously known radial velocity. From a sample of 119 stars measured in three epochs, we derive an upper limit to the velocity dispersion of σ{sub 1D} < 10 km s{sup –1} in the core of the Quintuplet cluster. Knowledge of the three velocity components of the Quintuplet allows us to model the cluster orbit in the potential of the inner Galaxy. Under the assumption that the Quintuplet is located in the central 200 pc at the present time, these simulations exclude the possibility that the cluster is moving on a circular orbit. Comparing the Quintuplet's orbit with our earlier measurements of the Arches' orbit, we discuss the possibility that both clusters originated in the same area of the central molecular zone (CMZ). According to the model of Binney et al., two families of stable cloud orbits are located along the major and minor axes of the Galactic bar, named x1 and x2 orbits, respectively. The formation locus of these clusters is consistent with the outermost x2 orbit and might hint at cloud collisions at the transition region between the x1 and x2 orbital families located at the tip of the minor axis of the Galactic bar. The formation of young, massive star clusters in circumnuclear rings is discussed in the framework of the channeling in of dense gas by the bar potential. We conclude that the existence of a large-scale bar plays a major role in supporting ongoing star and cluster formation, not only in nearby spiral galaxies with circumnuclear rings, but also in the Milky Way's CMZ.« less
Modeling and analysis of the space shuttle nose-gear tire with semianalytic finite elements

NASA Technical Reports Server (NTRS)

Kim, Kyun O.; Noor, Ahmed K.; Tanner, John A.

1990-01-01

A computational procedure is presented for the geometrically nonlinear analysis of aircraft tires. The Space Shuttle Orbiter nose gear tire was modeled by using a two-dimensional laminated anisotropic shell theory with the effects of variation in material and geometric parameters included. The four key elements of the procedure are: (1) semianalytic finite elements in which the shell variables are represented by Fourier series in the circumferential direction and piecewise polynominals in the meridional direction; (2) a mixed formulation with the fundamental unknowns consisting of strain parameters, stress-resultant parameters, and generalized displacements; (3) multilevel operator splitting to effect successive simplifications, and to uncouple the equations associated with different Fourier harmonics; and (4) multilevel iterative procedures and reduction techniques to generate the response of the shell. Numerical results of the Space Shuttle Orbiter nose gear tire model are compared with experimental measurements of the tire subjected to inflation loading.
Effective operators in a single-j orbital

NASA Astrophysics Data System (ADS)

Derbali, E.; Van Isacker, P.; Tellili, B.; Souga, C.

2018-03-01

We present an analysis of effective operators in the shell model with up to three-body interactions in the Hamiltonian and two-body terms in electromagnetic transition operators when the nucleons are either neutrons or protons occupying a single-j orbital. We first show that evidence for an effective three-body interaction exists in the N = 50 isotones and in the lead isotopes but that the separate components of such interaction are difficult to obtain empirically. We then determine higher-order terms on more microscopic grounds. The starting point is a realistic two-body interaction in a large shell-model space together with a standard one-body transition operator, which, after restriction to the dominant orbital and with use of stationary perturbation theory, are transformed into effective versions with higher-order terms. An application is presented for the lead isotopes with neutrons in the 1{g}9/2 orbital.
Nanoscale alloys and core-shell materials: Model predictions of the nanostructure and mechanical properties

NASA Astrophysics Data System (ADS)

Zhurkin, E. E.; van Hoof, T.; Hou, M.

2007-06-01

Atomic scale modeling methods are used to investigate the relationship between the properties of clusters of nanometer size and the materials that can be synthesized by assembling them. The examples of very different bimetallic systems are used. The first one is the Ni3Al ordered alloy and the second is the AgCo core-shell system. While the Ni3Al cluster assembled materials modeling is already reported in our previous work, here we focus on the prediction of new materials synthesized by low energy deposition and accumulation of AgCo clusters. It is found that the core-shell structure is preserved by deposition with energies typical of low energy cluster beam deposition, although deposition may induce substantial cluster deformation. In contrast with Ni3Al deposited cluster assemblies, no grain boundary between clusters survives deposition and the silver shells merge into a noncrystalline system with a layered structure, in which the fcc Co grains are embedded. To our knowledge, such a material has not yet been synthesized experimentally. Mechanical properties are discussed by confronting the behaviors of Ni3Al and AgCo under the effect of a uniaxial load. To this end, a molecular dynamics scheme is established in view of circumventing rate effects inherent to short term modeling and thereby allowing to examine large plastic deformation mechanisms. Although the mechanisms are different, large plastic deformations are found to improve the elastic properties of both the Ni3Al and AgCo systems by stabilizing their nanostructure. Beyond this improvement, when the load is further increased, the Ni3Al system displays reduced ductility while the AgCo system is superplastic. The superplasticity is explained by the fact that the layered structure of the Ag system is not modified by the deformation. Some coalescence of the Co grains is identified as a geometrical effect and is suggested to be a limiting factor to superplasticity.
Strong Lensing Analysis of the Galaxy Cluster MACS J1319.9+7003 and the Discovery of a Shell Galaxy

NASA Astrophysics Data System (ADS)

Zitrin, Adi

2017-01-01

We present a strong-lensing (SL) analysis of the galaxy cluster MACS J1319.9+7003 (z = 0.33, also known as Abell 1722), as part of our ongoing effort to analyze massive clusters with archival Hubble Space Telescope (HST) imaging. We spectroscopically measured with Keck/Multi-Object Spectrometer For Infra-Red Exploration (MOSFIRE) two galaxies multiply imaged by the cluster. Our analysis reveals a modest lens, with an effective Einstein radius of {θ }e(z=2)=12+/- 1\\prime\\prime , enclosing 2.1+/- 0.3× {10}13 M⊙. We briefly discuss the SL properties of the cluster, using two different modeling techniques (see the text for details), and make the mass models publicly available (ftp://wise-ftp.tau.ac.il/pub/adiz/MACS1319/). Independently, we identified a noteworthy, young shell galaxy (SG) system forming around two likely interacting cluster members, 20″ north of the brightest cluster galaxy. SGs are rare in galaxy clusters, and indeed, a simple estimate reveals that they are only expected in roughly one in several dozen, to several hundred, massive galaxy clusters (the estimate can easily change by an order of magnitude within a reasonable range of characteristic values relevant for the calculation). Taking advantage of our lens model best-fit, mass-to-light scaling relation for cluster members, we infer that the total mass of the SG system is ˜ 1.3× {10}11 {M}⊙ , with a host-to-companion mass ratio of about 10:1. Despite being rare in high density environments, the SG constitutes an example to how stars of cluster galaxies are efficiently redistributed to the intra-cluster medium. Dedicated numerical simulations for the observed shell configuration, perhaps aided by the mass model, might cast interesting light on the interaction history and properties of the two galaxies. An archival HST search in galaxy cluster images can reveal more such systems.
Globular Clusters: Absolute Proper Motions and Galactic Orbits

NASA Astrophysics Data System (ADS)

Chemel, A. A.; Glushkova, E. V.; Dambis, A. K.; Rastorguev, A. S.; Yalyalieva, L. N.; Klinichev, A. D.

2018-04-01

We cross-match objects from several different astronomical catalogs to determine the absolute proper motions of stars within the 30-arcmin radius fields of 115 Milky-Way globular clusters with the accuracy of 1-2 mas yr-1. The proper motions are based on positional data recovered from the USNO-B1, 2MASS, URAT1, ALLWISE, UCAC5, and Gaia DR1 surveys with up to ten positions spanning an epoch difference of up to about 65 years, and reduced to Gaia DR1 TGAS frame using UCAC5 as the reference catalog. Cluster members are photometrically identified by selecting horizontal- and red-giant branch stars on color-magnitude diagrams, and the mean absolute proper motions of the clusters with a typical formal error of about 0.4 mas yr-1 are computed by averaging the proper motions of selected members. The inferred absolute proper motions of clusters are combined with available radial-velocity data and heliocentric distance estimates to compute the cluster orbits in terms of the Galactic potential models based on Miyamoto and Nagai disk, Hernquist spheroid, and modified isothermal dark-matter halo (axisymmetric model without a bar) and the same model + rotating Ferre's bar (non-axisymmetric). Five distant clusters have higher-than-escape velocities, most likely due to large errors of computed transversal velocities, whereas the computed orbits of all other clusters remain bound to the Galaxy. Unlike previously published results, we find the bar to affect substantially the orbits of most of the clusters, even those at large Galactocentric distances, bringing appreciable chaotization, especially in the portions of the orbits close to the Galactic center, and stretching out the orbits of some of the thick-disk clusters.
Single molecule conductivity: the role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches.

PubMed

Solomon, Gemma C; Reimers, Jeffrey R; Hush, Noel S

2004-10-08

A priori evaluations, using Hartree-Fock self-consistent-field (SCF) theory or density-functional theory (DFT), of the current passing between two electrodes through a single bridging molecule result in predicted conductivities that may be up to one to two orders of magnitude larger than observed ones. We demonstrate that this is, in part, often due to the improper application of the computational methods. Conductivity is shown to arise from tunneling between junction states of the electrodes through the molecule; these states are inherently either quasi two-fold or four-fold degenerate and always comprise the (highest occupied molecular orbital) HOMO band at the Fermi energy of the system. Frequently, in previous cluster based molecular conduction calculations, closed-shell SCF or Kohn-Sham DFT methods have been applied to systems that we demonstrate to be intrinsically open shell in nature. Such calculations are shown to induce artificial HOMO-LUMO (LUMO-lowest unoccupied molecular orbital) band splittings that Landauer-based formalisms for steady-state conduction interpret as arising from extremely rapid through-molecule tunneling at the Fermi energy, hence, overestimating the low-voltage conductivity. It is demonstrated that these shortcomings can be eliminated, dramatically reducing calculated current magnitudes, through the alternate use of electronic-structure calculations based on the spin-restricted open-shell formalism and related multiconfigurational SCF of DFT approaches. Further, we demonstrate that most anomalies arising in DFT implementations arise through the use of hybrid density functionals such as B3LYP. While the enhanced band-gap properties of these functionals have made them the defacto standard in molecular conductivity calculations, we demonstrate that it also makes them particularly susceptible to open-shell anomalies.
HOW SIGNIFICANT IS RADIATION PRESSURE IN THE DYNAMICS OF THE GAS AROUND YOUNG STELLAR CLUSTERS?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Silich, Sergiy; Tenorio-Tagle, Guillermo, E-mail: silich@inaoep.mx

2013-03-01

The impact of radiation pressure on the dynamics of the gas in the vicinity of young stellar clusters is thoroughly discussed. The radiation over the thermal/ram pressure ratio time evolution is calculated explicitly and the crucial roles of the cluster mechanical power, the strong time evolution of the ionizing photon flux, and the bolometric luminosity of the exciting cluster are stressed. It is shown that radiation has only a narrow window of opportunity to dominate the wind-driven shell dynamics. This may occur only at early stages of the bubble evolution and if the shell expands into a dusty and/or amore » very dense proto-cluster medium. The impact of radiation pressure on the wind-driven shell always becomes negligible after about 3 Myr. Finally, the wind-driven model results allow one to compare the model predictions with the distribution of thermal pressure derived from X-ray observations. The shape of the thermal pressure profile then allows us to distinguish between the energy and the momentum-dominated regimes of expansion and thus conclude whether radiative losses of energy or the leakage of hot gas from the bubble interior have been significant during bubble evolution.« less
Coulomb matrix elements in multi-orbital Hubbard models.

PubMed

Bünemann, Jörg; Gebhard, Florian

2017-04-26

Coulomb matrix elements are needed in all studies in solid-state theory that are based on Hubbard-type multi-orbital models. Due to symmetries, the matrix elements are not independent. We determine a set of independent Coulomb parameters for a d-shell and an f-shell and all point groups with up to 16 elements (O h , O, T d , T h , D 6h , and D 4h ). Furthermore, we express all other matrix elements as a function of the independent Coulomb parameters. Apart from the solution of the general point-group problem we investigate in detail the spherical approximation and first-order corrections to the spherical approximation.
Identification of a Unique Fe-S Cluster Binding Site in a Glycyl-Radical Type Microcompartment Shell Protein

PubMed Central

Thompson, Michael C.; Wheatley, Nicole M.; Jorda, Julien; Sawaya, Michael R.; Gidaniyan, Soheil D.; Ahmed, Hoda; Yang, Zhongyu; McCarty, Krystal N.; Whitelegge, Julian P.; Yeates, Todd O.

2014-01-01

Recently, progress has been made toward understanding the functional diversity of bacterial microcompartment (MCP) systems, which serve as protein-based metabolic organelles in diverse microbes. New types of MCPs have been identified, including the glycyl-radical propanediol (Grp) MCP. Within these elaborate protein complexes, BMC-domain shell proteins assemble to form a polyhedral barrier that encapsulates the enzymatic contents of the MCP. Interestingly, the Grp MCP contains a number of shell proteins with unusual sequence features. GrpU is one such shell protein, whose amino acid sequence is particularly divergent from other members of the BMC-domain superfamily of proteins that effectively defines all MCPs. Expression, purification, and subsequent characterization of the protein showed, unexpectedly, that it binds an iron-sulfur cluster. We determined X-ray crystal structures of two GrpU orthologs, providing the first structural insight into the homohexameric BMC-domain shell proteins of the Grp system. The X-ray structures of GrpU, both obtained in the apo form, combined with spectroscopic analyses and computational modeling, show that the metal cluster resides in the central pore of the BMC shell protein at a position of broken 6-fold symmetry. The result is a structurally polymorphic iron-sulfur cluster binding site that appears to be unique among metalloproteins studied to date. PMID:25102080
Photoabsorption in sodium clusters: first principles configuration interaction calculations

NASA Astrophysics Data System (ADS)

Priya, Pradip Kumar; Rai, Deepak Kumar; Shukla, Alok

2017-05-01

We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Nan, n = 2 - 6), as well as closed-shell cation clusters (Nan+, n = 3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. These calculations reveal that as far as electron-correlation effects are concerned, core excitations play an important role in determining the optimized ground state geometries of various clusters, thereby requiring all-electron correlated calculations. But, when it comes to low-lying optical excitations, only valence electron correlation effects play an important role, and excellent agreement with the experimental results is obtained within the frozen-core approximation. For the case of Na6, the largest cluster studied in this work, we also discuss the possibility of occurrence of plasmonic resonance in the optical absorption spectrum. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70728-3
Old and New Magic Numbers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Talmi, Igal

2008-11-11

The discovery of magic numbers led to the shell model. They indicated closure of major shells and are robust: proton magic numbers are rather independent of the occupation of neutron orbits and vice versa. Recently the magic property became less stringent and we hear a lot about the discovery of new magic numbers. These, however, indicate sub-shell closures and strongly depend on occupation numbers and hence, may be called quasi-magic numbers. Some of these have been known for many years and the mechanism for their appearance as well as disappearance, was well understood within the simple shell model. The situationmore » will be illustrated by a few examples which demonstrate the simple features of the shell model. Will this simplicity emerge from the complex computations of nuclear many-body theory?.« less
Effects of orbital and spin current interference in E1 and M2 nuclear excitations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goncharova, N. G., E-mail: n.g.goncharova@gmail.com

The interference of contributions from the orbital and spin currents to the E1 and M2 resonances is investigated. The results of the current interference analysis within the shell model are compared with the experimental data.
Antiferromagnetic exchange coupling measurements on single Co clusters

NASA Astrophysics Data System (ADS)

Wernsdorfer, W.; Leroy, D.; Portemont, C.; Brenac, A.; Morel, R.; Notin, L.; Mailly, D.

2009-03-01

We report on single-cluster measurements of the angular dependence of the low-temperature ferromagnetic core magnetization switching field in exchange-coupled Co/CoO core-shell clusters (4 nm) using a micro-bridge DC superconducting quantum interference device (μ-SQUID). It is observed that the coupling with the antiferromagnetic shell induces modification in the switching field for clusters with intrinsic uniaxial anisotropy depending on the direction of the magnetic field applied during the cooling. Using a modified Stoner-Wohlfarth model, it is shown that the core interacts with two weakly coupled and asymmetrical antiferromagnetic sublattices. Ref.: C. Portemont, R. Morel, W. Wernsdorfer, D. Mailly, A. Brenac, and L. Notin, Phys. Rev. B 78, 144415 (2008)
Direct mapping between exchange potentials of Hartree-Fock and Kohn-Sham schemes as origin of orbital proximity

NASA Astrophysics Data System (ADS)

Cinal, M.

2010-01-01

It is found that for closed-l-shell atoms, the exact local exchange potential vx(r) calculated in the exchange-only Kohn-Sham (KS) scheme of the density functional theory (DFT) is very well represented within the region of every atomic shell by each of the suitably shifted potentials obtained with the nonlocal Fock exchange operator for the individual Hartree-Fock (HF) orbitals belonging to this shell. This newly revealed property is not related to the well-known steplike shell structure in the response part of vx(r), but it results from specific relations satisfied by the HF orbital exchange potentials. These relations explain the outstanding proximity of the occupied HF and exchange-only KS orbitals as well as the high quality of the Krieger-Li-Iafrate and localized HF (or, equivalently, common-energy-denominator) approximations to the DFT exchange potential vx(r). Another highly accurate representation of vx(r) is given by the continuous piecewise function built of shell-specific exchange potentials, each defined as the weighted average of the shifted orbital exchange potentials corresponding to a given shell. The constant shifts added to the HF orbital exchange potentials, to map them onto vx(r), are nearly equal to the differences between the energies of the corresponding KS and HF orbitals. It is discussed why these differences are positive and grow when the respective orbital energies become lower for inner orbitals.
Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitors.

PubMed

Nishimoto, Yoshio; Yokogawa, Daisuke; Yoshikawa, Hirofumi; Awaga, Kunio; Irle, Stephan

2014-06-25

Theoretical investigations are presented on the molecular and electronic structure changes that occur as α-Keggin-type polyoxometalate (POM(3-)) clusters [PM12O40](3-) (M = Mo, W) are converted toward their super-reduced POM(27-) state during the discharging process in lithium-based molecular cluster batteries. Density functional theory was employed in geometry optimization, and first-principles molecular dynamics simulations were used to explore local minima on the potential energy surface of neutral POM clusters adorned with randomly placed Li atoms as electron donors around the cluster surface. On the basis of structural, electron density, and molecular orbital studies, we present evidence that the super-reduction is accompanied by metal-metal bond formation, beginning from the 12th to 14th excess electron transferred to the cluster. Afterward, the number of metal-metal bonds increases nearly linearly with the number of additionally transferred excess electrons. In α-Keggin-type POMs, metal triangles are a prominently emerging structural feature. The origin of the metal triangle formation during super-reduction stems from the formation of characteristic three-center two-electron bonds in triangular metal atom sites, created under preservation of the POM skeleton via "squeezing out" of oxygen atoms bridging two metal atoms when the underlying metal atoms form covalent bonds. The driving force for this unusual geometrical and electronic structure change is a local Jahn-Teller distortion at individual transition-metal octahedral sites, where the triply degenerate t2 d orbitals become partially filled during reduction and gain energy by distortion of the octahedron in such a way that metal-metal bonds are formed. The bonding orbitals show strong contributions from mixing with metal-oxygen antibonding orbitals, thereby "shuffling away" excess electrons from the cluster center to the outside of the cage. The high density of negatively charged yet largely separated oxygen atoms on the surface of the super-reduced POM(27-) polyanion allows the huge Coulombic repulsion due to the presence of the excess electrons to be counterbalanced by the presence of Li countercations, which partially penetrate into the outer oxygen shell. This "semiporous molecular capacitor" structure is likely the reason for the effective electron uptake in POMs.
Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements.

PubMed

Cao, Zhanli; Li, Zhendong; Wang, Fan; Liu, Wenjian

2017-02-01

The spin-separated exact two-component (X2C) relativistic Hamiltonian [sf-X2C+so-DKHn, J. Chem. Phys., 2012, 137, 154114] is combined with the equation-of-motion coupled-cluster method with singles and doubles (EOM-CCSD) for the treatment of spin-orbit splittings of open-shell molecular systems. Scalar relativistic effects are treated to infinite order from the outset via the spin-free part of the X2C Hamiltonian (sf-X2C), whereas the spin-orbit couplings (SOC) are handled at the CC level via the first-order Douglas-Kroll-Hess (DKH) type of spin-orbit operator (so-DKH1). Since the exponential of single excitations, i.e., exp(T 1 ), introduces sufficient spin orbital relaxations, the inclusion of SOC at the CC level is essentially the same in accuracy as the inclusion of SOC from the outset in terms of the two-component spinors determined variationally by the sf-X2C+so-DKH1 Hamiltonian, but is computationally more efficient. Therefore, such an approach (denoted as sf-X2C-EOM-CCSD(SOC)) can achieve uniform accuracy for the spin-orbit splittings of both light and heavy elements. For light elements, the treatment of SOC can even be postponed until the EOM step (denoted as sf-X2C-EOM(SOC)-CCSD), so as to further reduce the computational cost. To reveal the efficacy of sf-X2C-EOM-CCSD(SOC) and sf-X2C-EOM(SOC)-CCSD, the spin-orbit splittings of the 2 Π states of monohydrides up to the sixth row of the periodic table are investigated. The results show that sf-X2C-EOM-CCSD(SOC) predicts very accurate results (within 5%) for elements up to the fifth row, whereas sf-X2C-EOM(SOC)-CCSD is useful only for light elements (up to the third row but with some exceptions). For comparison, the sf-X2C-S-TD-DFT-SOC approach [spin-adapted open-shell time-dependent density functional theory, Mol. Phys., 2013, 111, 3741] is applied to the same systems. The overall accuracy (1-10%) is satisfactory.
Simulating Self-Assembly with Simple Models

NASA Astrophysics Data System (ADS)

Rapaport, D. C.

Results from recent molecular dynamics simulations of virus capsid self-assembly are described. The model is based on rigid trapezoidal particles designed to form polyhedral shells of size 60, together with an atomistic solvent. The underlying bonding process is fully reversible. More extensive computations are required than in previous work on icosahedral shells built from triangular particles, but the outcome is a high yield of closed shells. Intermediate clusters have a variety of forms, and bond counts provide a useful classification scheme

A statistical study of EMIC waves observed by Cluster: 1. Wave properties

NASA Astrophysics Data System (ADS)

Allen, R. C.; Zhang, J.-C.; Kistler, L. M.; Spence, H. E.; Lin, R.-L.; Klecker, B.; Dunlop, M. W.; André, M.; Jordanova, V. K.

2015-07-01

Electromagnetic ion cyclotron (EMIC) waves are an important mechanism for particle energization and losses inside the magnetosphere. In order to better understand the effects of these waves on particle dynamics, detailed information about the occurrence rate, wave power, ellipticity, normal angle, energy propagation angle distributions, and local plasma parameters are required. Previous statistical studies have used in situ observations to investigate the distribution of these parameters in the magnetic local time versus L-shell (MLT-L) frame within a limited magnetic latitude (MLAT) range. In this study, we present a statistical analysis of EMIC wave properties using 10 years (2001-2010) of data from Cluster, totaling 25,431 min of wave activity. Due to the polar orbit of Cluster, we are able to investigate EMIC waves at all MLATs and MLTs. This allows us to further investigate the MLAT dependence of various wave properties inside different MLT sectors and further explore the effects of Shabansky orbits on EMIC wave generation and propagation. The statistical analysis is presented in two papers. This paper focuses on the wave occurrence distribution as well as the distribution of wave properties. The companion paper focuses on local plasma parameters during wave observations as well as wave generation proxies.
Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

Ammonia adopts sp(3) hybridization (HNH bond angle 108°) whereas the other members of the XH3 series PH3, AsH3, SbH3, and BiH3 instead prefer octahedral bond angles of 90-93°. We use a recently developed general diabatic description for closed-shell chemical reactions, expanded to include Rydberg states, to understand the geometry, spectroscopy and inversion reaction profile of these molecules, fitting its parameters to results from Equation of Motion Coupled-Cluster Singles and Doubles (EOM-CCSD) calculations using large basis sets. Bands observed in the one-photon absorption spectrum of NH3 at 18.3 eV, 30 eV, and 33 eV are reassigned from Rydberg (formally forbidden) double excitations to valence single-excitation resonances. Critical to the analysis is the inclusion of all three electronic states in which two electrons are placed in the lone-pair orbital n and/or the symmetric valence σ* antibonding orbital. An illustrative effective two-state diabatic model is also developed containing just three parameters: the resonance energy driving the high-symmetry planar structure, the reorganization energy opposing it, and HXH bond angle in the absence of resonance. The diabatic orbitals are identified as sp hybrids on X; for the radical cations XH3(+) for which only 2 electronic states and one conical intersection are involved, the principle of orbital following dictates that the bond angle in the absence of resonance is acos(-1/5) = 101.5°. The multiple states and associated multiple conical intersection seams controlling the ground-state structure of XH3 renormalize this to acos[3 sin(2)(2(1/2)atan(1/2))/2 - 1/2] = 86.7°. Depending on the ratio of the resonance energy to the reorganization energy, equilibrium angles can vary from these limiting values up to 120°, and the anomalously large bond angle in NH3 arises because the resonance energy is unexpectedly large. This occurs as the ordering of the lowest Rydberg orbital and the σ* orbital swap, allowing Rydbergization to compresses σ* to significantly increase the resonance energy. Failure of both the traditional and revised versions of the valence-shell electron-pair repulsion (VSEPR) theory to explain the ground-state structures in simple terms is attributed to exclusion of this key physical interaction.
Systematic study of α decay of nuclei around the Z =82 , N =126 shell closures within the cluster-formation model and proximity potential 1977 formalism

NASA Astrophysics Data System (ADS)

Deng, Jun-Gang; Zhao, Jie-Cheng; Chu, Peng-Cheng; Li, Xiao-Hua

2018-04-01

In the present work, we systematically study the α decay preformation factors Pα within the cluster-formation model and α decay half-lives by the proximity potential 1977 formalism for nuclei around Z =82 ,N =126 closed shells. The calculations show that the realistic Pα is linearly dependent on the product of valance protons (holes) and valance neutrons (holes) NpNn . It is consistent with our previous works [Sun et al., Phys. Rev. C 94, 024338 (2016), 10.1103/PhysRevC.94.024338; Deng et al., Phys. Rev. C 96, 024318 (2017), 10.1103/PhysRevC.96.024318], in which Pα are model dependent and extracted from the ratios of calculated α half-lives to experimental data. Combining with our previous works, we confirm that the valance proton-neutron interaction plays a key role in the α preformation for nuclei around Z =82 ,N =126 shell closures whether the Pα is model dependent or microcosmic. In addition, our calculated α decay half-lives by using the proximity potential 1977 formalism taking Pα evaluated by the cluster-formation model can well reproduce the experimental data and significantly reduce the errors.
Roles of NN-interaction components in shell-structure evolution

NASA Astrophysics Data System (ADS)

Umeya, Atsushi; Muto, Kazuo

2016-11-01

Since the importance of the monopole interaction was first emphasized in 1960s, roles of monopole strengths of two-body nucleon-nucleon interaction in shell structure have been discussed. Through the monopole strengths, we study the roles in shell-structure evolution, starting from explicit forms of the interaction. For the tensor component of the interaction, we show the derivation of the relation, (2j> + 1)Vjj> + (2j< + 1)Vjj< = 0, with a detailed manipulation. We show that one-body spin-orbit term appears in the multipole expansion of two-body spin-orbit interaction. Only the spin-orbit components can affect the spin-orbit energy splitting between spin-orbit partners, when the spin-orbit partner orbits are fully occupied.
Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

NASA Astrophysics Data System (ADS)

Datta, Dipayan; Kossmann, Simone; Neese, Frank

2016-09-01

The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the threshold for the natural orbital occupation number cutoff by an order of magnitude compared to the DLPNO-CCSD energy calculations.
Lifetime Measurement of Nickel-58 Using RDM with GRETINA

NASA Astrophysics Data System (ADS)

Loelius, Charles

2014-09-01

The structure of nuclei near the doubly magic 56Ni has provided a sensitive probe of configuration mixing across the N=Z=28 shell gap. The shell model description of nuclei in this region is well established, with the gxpf1 interaction accurately reproducing the energy levels and transition strengths of Nuclei in the vicinity of 56Ni. However, there remain open questions as to the effects of higher lying orbitals beyond the pf shell. These can be addressed by a study of the B(E2)'s of nuclei in near the shell gap, particularly the B(E2;4+ -->2+) where effects of high l orbitals may be enhanced. 58Ni provides a strong candidate for study, as the only previous B(E2;4+ -->2+) measurement using the Doppler Shift Attenuation Method resulted in a B(E2) three times larger than that predicted by theory. In order to determine the possible effects of higher lying orbitals, a second measurement of the lifetime of 58Ni was undertaken at the National Superconducting Cyclotron Laboratory using the the Gamma-Ray Energy Tracking in Beam Nuclear Array (GRETINA) and the Recoil Distance Method (RDM). Preliminary results of this measurement will be presented.
Clustering behavior of hermit crabs (Decapoda, Anomura) in an intertidal rocky shore at São Sebastião, southeastern Brazil.

PubMed

Turra, A; Leite, F P

2000-02-01

The clustering behavior and cluster composition of hermit crabs as well as the patterns of shell utilization of clustered and scattered individuals were studied. This study was conducted in the intertidal region of Grande Beach, São Sebastião, southeastern Brazil. Samples were taken both in randomized transects and 1 m2 quadrats during low tide periods. Crabs were counted, measured (shield length), and sexed. Shells were identified and had their adequacy and condition (physical damage and incrustation) recorded. Clusters occurred mainly in air exposed areas and were dominated or composed only by Clibanarius antillensis. Other species like Paguristes tortugae, Pagurus criniticornis, and Calcinus tibicen were also present in these clusters, but in small numbers. Only one monospecific aggregation composed by individuals of P. criniticornis was recorded in tide pools. Almost all crabs were inactive, despite some that were submerged in tide pools. Most of the individuals of C. antillensis were clustered (70.88%). Scattered individuals were larger than clustered ones and occupied mainly shells of Tegula viridula, which seemed to be the most adequate shell to the crabs. Clustered individuals used less incrusted shells than isolated ones. In general, clustering in Grande Beach presented the same patterns of size and sex distribution, and shell utilization than others already studied, with the exception of the smaller cluster size registered in this area.
The orbital thermal evolution and global expansion of Ganymede

NASA Astrophysics Data System (ADS)

Bland, Michael T.; Showman, Adam P.; Tobie, Gabriel

2009-03-01

The tectonically and cryovolcanically resurfaced terrains of Ganymede attest to the satellite's turbulent geologic history. Yet, the ultimate cause of its geologic violence remains unknown. One plausible scenario suggests that the Galilean satellites passed through one or more Laplace-like resonances before evolving into the current Laplace resonance. Passage through such a resonance can excite Ganymede's eccentricity, leading to tidal dissipation within the ice shell. To evaluate the effects of resonance passage on Ganymede's thermal history we model the coupled orbital-thermal evolution of Ganymede both with and without passage through a Laplace-like resonance. In the absence of tidal dissipation, radiogenic heating alone is capable of creating large internal oceans within Ganymede if the ice grain size is 1 mm or greater. For larger grain sizes, oceans will exist into the present epoch. The inclusion of tidal dissipation significantly alters Ganymede's thermal history, and for some parameters (e.g. ice grain size, tidal Q of Jupiter) a thin ice shell (5 to 20 km) can be maintained throughout the period of resonance passage. The pulse of tidal heating that accompanies Laplace-like resonance capture can cause up to 2.5% volumetric expansion of the satellite and contemporaneous formation of near surface partial melt. The presence of a thin ice shell and high satellite orbital eccentricity would generate moderate diurnal tidal stresses in Ganymede's ice shell. Larger stresses result if the ice shell rotates non-synchronously. The combined effects of satellite expansion, its associated tensile stress, rapid formation of near surface partial melt, and tidal stress due to an eccentric orbit may be responsible for creating Ganymede's unique surface features.
Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to Thermochemistry.

PubMed

Boguslawski, Katharina; Tecmer, Paweł

2017-12-12

Wave functions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach spectroscopic accuracy, however, the missing dynamic electron correlation effects that cannot be described by electron-pair states need to be included a posteriori. In this Article, we extend the previously presented perturbation theory models with an Antisymmetric Product of 1-reference orbital Geminal (AP1roG) reference function that allows us to describe both static/nondynamic and dynamic electron correlation effects. Specifically, our perturbation theory models combine a diagonal and off-diagonal zero-order Hamiltonian, a single-reference and multireference dual state, and different excitation operators used to construct the projection manifold. We benchmark all proposed models as well as an a posteriori Linearized Coupled Cluster correction on top of AP1roG against CR-CC(2,3) reference data for reaction energies of several closed-shell molecules that are extrapolated to the basis set limit. Moreover, we test the performance of our new methods for multiple bond breaking processes in the homonuclear N 2 , C 2 , and F 2 dimers as well as the heteronuclear BN, CO, and CN + dimers against MRCI-SD, MRCI-SD+Q, and CR-CC(2,3) reference data. Our numerical results indicate that the best performance is obtained from a Linearized Coupled Cluster correction as well as second-order perturbation theory corrections employing a diagonal and off-diagonal zero-order Hamiltonian and a single-determinant dual state. These dynamic corrections on top of AP1roG provide substantial improvements for binding energies and spectroscopic properties obtained with the AP1roG approach, while allowing us to approach chemical accuracy for reaction energies involving closed-shell species.
EM Transition Sum Rules Within the Framework of sdg Proton-Neutron Interacting Boson Model, Nuclear Pair Shell Model and Fermion Dynamical Symmetry Model

NASA Astrophysics Data System (ADS)

Zhao, Yumin

1997-07-01

By the techniques of the Wick theorem for coupled clusters, the no-energy-weighted electromagnetic sum-rule calculations are presented in the sdg neutron-proton interacting boson model, the nuclear pair shell model and the fermion-dynamical symmetry model. The project supported by Development Project Foundation of China, National Natural Science Foundation of China, Doctoral Education Fund of National Education Committee, Fundamental Research Fund of Southeast University
Core–shell interaction and its impact on the optical absorption of pure and doped core-shell CdSe/ZnSe nanoclusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Xinqin; Cui, Yingqi; Zeng, Qun

The structural, electronic, and optical properties of core-shell nanoclusters, (CdSe){sub x}@(CdSe){sub y} and their Zn-substituted complexes of x = 2–4 and y = 16–28, were studied with density functional theory calculations. The substitution was applied in the cores, the shells, and/or the whole clusters. All these clusters are characterized by their core-shell structures in which the core-shell interaction was found different from those in core or in shell, as reflected by their bondlengths, volumes, and binding energies. Moreover, the core and shell combine together to compose a new cluster with electronic and optical properties different from those of separated individuals,more » as reflected by their HOMO-LUMO gaps and optical absorptions. With the substitution of Cd by Zn, the structural, electronic, and optical properties of clusters change regularly. The binding energy increases with Zn content, attributed to the strong Zn–Se bonding. For the same core/shell, the structure with a CdSe shell/core has a narrower gap than that with a ZnSe shell/core. The optical absorption spectra also change accordingly with Zn substitution. The peaks blueshift with increasing Zn concentration, accompanying with shape variations in case large number of Cd atoms are substituted. Our calculations reveal the core-shell interaction and its influence on the electronic and optical properties of the core-shell clusters, suggesting a composition–structure–property relationship for the design of core-shell CdSe and ZnSe nanoclusters.« less
A bronze matryoshka: the discrete intermetalloid cluster [Sn@Cu12@Sn20](12-) in the ternary phases A12Cu12Sn21 (A = Na, K).

PubMed

Stegmaier, Saskia; Fässler, Thomas F

2011-12-14

The synthesis and crystal structure of the first ternary A-Cu-Sn intermetallic phases for the heavier alkali metals A = Na to Cs is reported. The title compounds A(12)Cu(12)Sn(21) show discrete 33-atom intermetalloid Cu-Sn clusters {Sn@Cu(12)@Sn(20)}, which are composed of {Sn(20)} pentagonal dodecahedra surrounding {Cu(12)} icosahedra with single Sn atoms at the center. Na(12)Cu(12)Sn(21) and K(12)Cu(12)Sn(21) were characterized by single-crystal XRD studies, and the successful synthesis of analogous A-Cu-Sn compounds with A = Rb and Cs is deduced from powder XRD data. The isotypic A(12)Cu(12)Sn(21) phases crystallize in the cubic space group Pn ̅3m (No. 224), with the Cu-Sn clusters adopting a face centered cubic arrangement. A formal charge of 12- can be assigned to the {Sn@Cu(12)@Sn(20)} cluster unit, and the interpretation of the title compounds as salt-like intermetallic phases featuring discrete anionic intermetalloid [Sn@Cu(12)@Sn(20)](12-) clusters separated by alkali metal cations is supported by electronic structure calculations. For both Na(12)Cu(12)Sn(21) and K(12)Cu(12)Sn(21), DFT band structure calculations (TB-LMTO-ASA) reveal a band gap. The discrete [Sn@Cu(12)@Sn(20)](12-) cluster is analyzed in consideration of the molecular orbitals obtained from hybrid DFT calculations (Gaussian 09) for the cluster anion. The [Sn@Cu(12)@Sn(20)](12-) cluster MOs can be classified with labels indicating the numbers of radial and angular nodes, in the style of spherical shell models of cluster bonding. © 2011 American Chemical Society
Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, X. J.; Xue, X. L.; Guo, Z. X.

Nanoclusters usually display exotic physical and chemical properties due to their intriguing geometric structures in contrast to their bulk counterparts. By means of first-principles calculations within density functional theory, we find that heavy noble metal Pt N nanoclusters around the size N = 55 begin to prefer an open configuration, rather than previously reported close-packed icosahedron or core-shell structures. Particularly, for Pt N, the widely supposed icosahedronal magic cluster is changed to a three-atomic-layered structure with D 6h symmetry, which can be well addressed by our recently established generalized Wulff construction principle (GWCP). But, the magic number of Pt Nmore » clusters around 55 is shifted to a new odd number of 57. The high symmetric three-layered Pt-57 motif is mainly stabilized by the enhanced covalent bonding contributed by both spin-orbital coupling effect and the open d orbital (5d 96s 1) of Pt, which result in a delicate balance between the enhanced Pt-Pt covalent bonding of the interlayers and negligible d dangling bonds on the cluster edges. Our findings about Pt N clusters are also applicable to Ir N clusters, but qualitatively different from their earlier neighboring element Os and their later neighboring element Au. The magic numbers for Os and Au are even, being 56 and 58, respectively. Finally, the findings of the new odd magic number 57 are the important supplementary of the recently established GWCP.« less
Colliding Stellar Wind Models with Orbital Motion

NASA Astrophysics Data System (ADS)

Wilkin, Francis P.; O'Connor, Brendan

2018-01-01

We present thin-shell models for the collision between two ballistic stellar winds, including orbital motion.The stellar orbits are assumed circular, so that steady-state solutions exist in the rotating frame, where we include centrifugal and Coriolis forces. Exact solutions for the pre-shock winds are incorporated. Here we discuss 2-D model results for equal wind momentum-loss rates, although we allow for the winds to have distinct speeds and mass loss rates. For these unequal wind conditions, we obtain a clear violation of skew-symmetry, despite equal momentum loss rates, due to the Coriolis force.
I. Episodic volcanism of tidally heated satellites with application to Io. II. Polar wander of a synchronously rotating satellite with application to Europa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ojakangas, G.W.

1988-01-01

Two examples of planetary bodies that may have coupled thermal and dynamical evolutions are investigated. The work is presented in three individual papers. The first example is that of a tidally heated satellite in an orbital resonance, for which the tidal dissipation rate is a strongly increasing function of the internal temperature. For such a satellite, a feedback mechanism exists between the orbital and thermal energies, which may lead to periodic variations in tidal heating within the satellite and its orbital eccentricity. A simple model of this mechanisms is presented in the first paper and is applied specifically to Io.more » The second examples is that of an ice shell on Europa, which is decoupled from the silicate core by a layer of liquid water. In the second paper, the spatially varying thickness that such a shell would have in thermal equilibrium with tidal dissipation within it, surface solar insolation and heat flow from the core is calculation for reasonable rheological laws for ice. The contribution of these variations in ice thickness to Europa's inertia tensor is estimated, and the implications for nonsynchronous rotation of Europa are discussed. In the third paper, a detailed dynamical model is developed, which demonstrates that such a shell may exhibit large-scale polar wander as it approaches thermal equilibrium, because of the destabilizing effect of the variations in ice thickness on the inertia tensor of the shell.« less
Proton - Neutron Interactions and The New Atomic Masses

NASA Astrophysics Data System (ADS)

Cakirli, R. B.; Casten, R. F.; Brenner, D. S.; Millman, E. A.

2005-04-01

Proton - neutron interactions determine structural evolution with N and Z including the onset of collectivity, deformation, and phase transitions. We have extracted the interaction of the last proton and the last neutron, called δVpn, from a specific double difference of binding energies using the new mass tabulation [1]. Striking variations are seen near closed shells. In the Pb region, these are interpreted using overlaps of shell model orbits, which are large when both protons and neutrons are in similar orbits, and small when they are not. Further, we used the idea that shell filling follows a typical systematic pattern to look at the correlation of δVpn values to the fractions of the proton and neutron shells that are filled. These results provide useful signatures of structure in exotic nuclei.This work was supported by US DOE Grant Nos. DE-FG02-91ER40609 and DE-FG02-88ER-40417. [1] G. Audi, A.H. Wapstra and C. Thibault, Nucl. Phys.A729, 337 (2003).
Systematic shell-model study on spectroscopic properties from light to heavy nuclei

NASA Astrophysics Data System (ADS)

Yuan, Cenxi

2018-05-01

A systematic shell-model study is performed to study the spectroscopic properties from light to heavy nuclei, such as binding energies, energy levels, electromagnetic properties, and β decays. The importance of cross-shell excitation is shown in the spectroscopic properties of neutron-rich boron, carbon, nitrogen, and oxygen isotopes. A special case is presented for low-lying structure of 14C. The weakly bound effect of proton 1s1/2 orbit is necessary for the description of the mirror energy difference in the nuclei around A=20. Some possible isomers are predicted in the nuclei in the southeast region of 132Sn based on a newly suggested Hamiltonian. A preliminary study on the nuclei around 208Pb are given to show the ability of the shell model in the heavy nuclei.
Modeling Photoelectron Spectra of CuO, Cu2O, and CuO2 Anions with Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space.

PubMed

Orms, Natalie; Krylov, Anna I

2018-04-12

The experimental photoelectron spectra of di- and triatomic copper oxide anions have been reported previously. We present an analysis of the experimental spectra of the CuO - , Cu 2 O - , and CuO 2 - anions using equation-of-motion coupled-cluster (EOM-CC) methods. The open-shell electronic structure of each molecule demands a unique combination of EOM-CC methods to achieve an accurate and balanced representation of the multiconfigurational anionic- and neutral-state manifolds. Analysis of the Dyson orbitals associated with photodetachment from CuO - reveals the strong non-Koopmans character of the CuO states. For the lowest detachment energy, a good agreement between theoretical and experimental values is obtained with CCSD(T) (coupled-cluster with single and double excitations and perturbative account of triple excitations). The (T) correction is particularly important for Cu 2 O - . Use of a relativistic pseudopotential and matching basis set improves the quality of results in most cases. EOM-DIP-CCSD analysis of the low-lying states of CuO 2 - reveals multiple singlet and triplet anionic states near the triplet ground state, adding an extra layer of complexity to the interpretation of the experimental CuO 2 - photoelectron spectrum.
Three-cluster dynamics within an ab initio framework

DOE PAGES

Quaglioni, Sofia; Romero-Redondo, Carolina; Navratil, Petr

2013-09-26

In this study, we introduce a fully antisymmetrized treatment of three-cluster dynamics within the ab initio framework of the no-core shell model/resonating-group method. Energy-independent nonlocal interactions among the three nuclear fragments are obtained from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with bound-state boundary conditions by means of the hyperspherical-harmonic method on a Lagrange mesh. We discuss the formalism in detail and give algebraic expressions for systems of two single nucleons plus a nucleus. Using a soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we apply the method to amore » 4He+n+n description of 6He and compare the results to experiment and to a six-body diagonalization of the Hamiltonian performed within the harmonic-oscillator expansions of the no-core shell model. Differences between the two calculations provide a measure of core ( 4He) polarization effects.« less
Excitonic Order and Superconductivity in the Two-Orbital Hubbard Model: Variational Cluster Approach

NASA Astrophysics Data System (ADS)

Fujiuchi, Ryo; Sugimoto, Koudai; Ohta, Yukinori

2018-06-01

Using the variational cluster approach based on the self-energy functional theory, we study the possible occurrence of excitonic order and superconductivity in the two-orbital Hubbard model with intra- and inter-orbital Coulomb interactions. It is known that an antiferromagnetic Mott insulator state appears in the regime of strong intra-orbital interaction, a band insulator state appears in the regime of strong inter-orbital interaction, and an excitonic insulator state appears between them. In addition to these states, we find that the s±-wave superconducting state appears in the small-correlation regime, and the dx2 - y2-wave superconducting state appears on the boundary of the antiferromagnetic Mott insulator state. We calculate the single-particle spectral function of the model and compare the band gap formation due to the superconducting and excitonic orders.

The impact of galaxy geometry and mass evolution on the survival of star clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Madrid, Juan P.; Hurley, Jarrod R.; Martig, Marie

2014-04-01

Direct N-body simulations of globular clusters in a realistic Milky-Way-like potential are carried out using the code NBODY6 to determine the impact of the host galaxy disk mass and geometry on the survival of star clusters. A relation between disk mass and star-cluster dissolution timescale is derived. These N-body models show that doubling the mass of the disk from 5 × 10{sup 10} M {sub ☉} to 10 × 10{sup 10} M {sub ☉} halves the dissolution time of a satellite star cluster orbiting the host galaxy at 6 kpc from the galactic center. Different geometries in a disk ofmore » identical mass can determine either the survival or dissolution of a star cluster orbiting within the inner 6 kpc of the galactic center. Furthermore, disk geometry has measurable effects on the mass loss of star clusters up to 15 kpc from the galactic center. N-body simulations performed with a fine output time step show that at each disk crossing the outer layers of star clusters experiences an increase in velocity dispersion of ∼5% of the average velocity dispersion in the outer section of star clusters. This leads to an enhancement of mass loss—a clearly discernable effect of disk shocking. By running models with different inclinations, we determine that star clusters with an orbit that is perpendicular to the Galactic plane have larger mass loss rates than do clusters that evolve in the Galactic plane or in an inclined orbit.« less
Study of lithium cation in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics.

PubMed

Li, Xin; Yang, Zhong-Zhi

2005-05-12

We present a potential model for Li(+)-water clusters based on a combination of the atom-bond electronegativity equalization and molecular mechanics (ABEEM/MM) that is to take ABEEM charges of the cation and all atoms, bonds, and lone pairs of water molecules into the intermolecular electrostatic interaction term in molecular mechanics. The model allows point charges on cationic site and seven sites of an ABEEM-7P water molecule to fluctuate responding to the cluster geometry. The water molecules in the first sphere of Li(+) are strongly structured and there is obvious charge transfer between the cation and the water molecules; therefore, the charge constraint on the ionic cluster includes the charged constraint on the Li(+) and the first-shell water molecules and the charge neutrality constraint on each water molecule in the external hydration shells. The newly constructed potential model based on ABEEM/MM is first applied to ionic clusters and reproduces gas-phase state properties of Li(+)(H(2)O)(n) (n = 1-6 and 8) including optimized geometries, ABEEM charges, binding energies, frequencies, and so on, which are in fair agreement with those measured by available experiments and calculated by ab initio methods. Prospects and benefits introduced by this potential model are pointed out.
Crossover from disordered to core-shell structures of nano-oxide Y{sub 2}O{sub 3} dispersed particles in Fe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Higgins, M. P.; Wang, L. M.; Gao, F., E-mail: gaofeium@umich.edu

Molecular dynamic simulations of Y{sub 2}O{sub 3} in bcc Fe and transmission electron microscopy (TEM) observations were used to understand the structure of Y{sub 2}O{sub 3} nano-clusters in an oxide dispersion strengthened steel matrix. The study showed that Y{sub 2}O{sub 3} nano-clusters below 2 nm were completely disordered. Y{sub 2}O{sub 3} nano-clusters above 2 nm, however, form a core-shell structure, with a shell thickness of 0.5–0.7 nm that is independent of nano-cluster size. Y{sub 2}O{sub 3} nano-clusters were surrounded by off-lattice Fe atoms, further increasing the stability of these nano-clusters. TEM was used to corroborate our simulation results and showed a crossover frommore » a disordered nano-cluster to a core-shell structure.« less
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

PubMed

Parrish, Robert M; Burns, Lori A; Smith, Daniel G A; Simmonett, Andrew C; DePrince, A Eugene; Hohenstein, Edward G; Bozkaya, Uğur; Sokolov, Alexander Yu; Di Remigio, Roberto; Richard, Ryan M; Gonthier, Jérôme F; James, Andrew M; McAlexander, Harley R; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P; Verma, Prakash; Schaefer, Henry F; Patkowski, Konrad; King, Rollin A; Valeev, Edward F; Evangelista, Francesco A; Turney, Justin M; Crawford, T Daniel; Sherrill, C David

2017-07-11

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.
A statistical study of EMIC waves observed by Cluster. 1. Wave properties. EMIC Wave Properties

DOE PAGES

Allen, R. C.; Zhang, J. -C.; Kistler, L. M.; ...

2015-07-23

Electromagnetic ion cyclotron (EMIC) waves are an important mechanism for particle energization and losses inside the magnetosphere. In order to better understand the effects of these waves on particle dynamics, detailed information about the occurrence rate, wave power, ellipticity, normal angle, energy propagation angle distributions, and local plasma parameters are required. Previous statistical studies have used in situ observations to investigate the distribution of these parameters in the magnetic local time versus L-shell (MLT-L) frame within a limited magnetic latitude (MLAT) range. In our study, we present a statistical analysis of EMIC wave properties using 10 years (2001–2010) of datamore » from Cluster, totaling 25,431 min of wave activity. Due to the polar orbit of Cluster, we are able to investigate EMIC waves at all MLATs and MLTs. This allows us to further investigate the MLAT dependence of various wave properties inside different MLT sectors and further explore the effects of Shabansky orbits on EMIC wave generation and propagation. Thus, the statistical analysis is presented in two papers. OUr paper focuses on the wave occurrence distribution as well as the distribution of wave properties. The companion paper focuses on local plasma parameters during wave observations as well as wave generation proxies.« less
Microsolvation of the potassium ion with aromatic rings: comparison between hexafluorobenzene and benzene.

PubMed

Marques, J M C; Llanio-Trujillo, J L; Albertí, M; Aguilar, A; Pirani, F

2013-08-22

We employ a recently developed methodology to study structural and energetic properties of the first solvation shells of the potassium ion in nonpolar environments due to aromatic rings, which is important to understand the selectivity of several biochemical phenomena. Our evolutionary algorithm is used in the global optimization study of clusters formed of K(+) solvated with hexafluorobenzene (HFBz) molecules. The global intermolecular interaction for these clusters has been decomposed in HFBz-HFBz and in K(+)-HFBz contributions, using a potential model based on different decompositions of the molecular polarizability of hexafluorobenzene. Putative global minimum structures of microsolvation clusters up to 21 hexafluorobenzene molecules were obtained and compared with the analogous K(+)-benzene clusters reported in our previous work (J. Phys. Chem. A 2012, 116, 4947-4956). We have found that both K(+)-(Bz)n and K(+)-(HFBz)n clusters show a strong magic number around the closure of the first solvation shell. Nonetheless, all K(+)-benzene clusters have essentially the same first solvation shell geometry with four solvent molecules around the ion, whereas the corresponding one for K(+)-(HFBz)n is completed with nine HFBz species, and its structural motif varies as n increases. This is attributed to the ion-solvent interaction that has a larger magnitude for K(+)-Bz than in the case of K(+)-HFBz. In addition, the ability of having more HFBz than Bz molecules around K(+) in the first solvation shell is intimately related to the inversion in the sign of the quadrupole moment of the two solvent species, which leads to a distinct ion-solvent geometry of approach.
Spin-orbit splitted excited states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectors

NASA Astrophysics Data System (ADS)

Bokhan, Denis; Trubnikov, Dmitrii N.; Perera, Ajith; Bartlett, Rodney J.

2018-04-01

An explicitly-correlated method of calculation of excited states with spin-orbit couplings, has been formulated and implemented. Developed approach utilizes left and right eigenvectors of equation-of-motion coupled-cluster model, which is based on the linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] method. The spin-orbit interactions are introduced by using the spin-orbit mean field (SOMF) approximation of the Breit-Pauli Hamiltonian. Numerical tests for several atoms and molecules show good agreement between explicitly-correlated results and the corresponding values, calculated in complete basis set limit (CBS); the highly-accurate excitation energies can be obtained already at triple- ζ level.
A statistical study of EMIC waves observed by Cluster: 2. Associated plasma conditions

NASA Astrophysics Data System (ADS)

Allen, R. C.; Zhang, J.-C.; Kistler, L. M.; Spence, H. E.; Lin, R.-L.; Klecker, B.; Dunlop, M. W.; André, M.; Jordanova, V. K.

2016-07-01

This is the second in a pair of papers discussing a statistical study of electromagnetic ion cyclotron (EMIC) waves detected during 10 years (2001-2010) of Cluster observations. In the first paper, an analysis of EMIC wave properties (i.e., wave power, polarization, normal angle, and wave propagation angle) is presented in both the magnetic latitude (MLAT)-distance as well as magnetic local time (MLT)-L frames. This paper focuses on the distribution of EMIC wave-associated plasma conditions as well as two EMIC wave generation proxies (the electron plasma frequency to gyrofrequency ratio proxy and the linear theory proxy) in these same frames. Based on the distributions of hot H+ anisotropy, electron and hot H+ density measurements, hot H+ parallel plasma beta, and the calculated wave generation proxies, three source regions of EMIC waves appear to exist: (1) the well-known overlap between cold plasmaspheric or plume populations with hot anisotropic ring current populations in the postnoon to dusk MLT region; (2) regions all along the dayside magnetosphere at high L shells related to dayside magnetospheric compression and drift shell splitting; and (3) off-equator regions possibly associated with the Shabansky orbits in the dayside magnetosphere.
Shell Tectonics: A Mechanical Model for Strike-slip Displacement on Europa

NASA Technical Reports Server (NTRS)

Rhoden, Alyssa Rose; Wurman, Gilead; Huff, Eric M.; Manga, Michael; Hurford, Terry A.

2012-01-01

We introduce a new mechanical model for producing tidally-driven strike-slip displacement along preexisting faults on Europa, which we call shell tectonics. This model differs from previous models of strike-slip on icy satellites by incorporating a Coulomb failure criterion, approximating a viscoelastic rheology, determining the slip direction based on the gradient of the tidal shear stress rather than its sign, and quantitatively determining the net offset over many orbits. This model allows us to predict the direction of net displacement along faults and determine relative accumulation rate of displacement. To test the shell tectonics model, we generate global predictions of slip direction and compare them with the observed global pattern of strike-slip displacement on Europa in which left-lateral faults dominate far north of the equator, right-lateral faults dominate in the far south, and near-equatorial regions display a mixture of both types of faults. The shell tectonics model reproduces this global pattern. Incorporating a small obliquity into calculations of tidal stresses, which are used as inputs to the shell tectonics model, can also explain regional differences in strike-slip fault populations. We also discuss implications for fault azimuths, fault depth, and Europa's tectonic history.
Supergiants and their shells in young globular clusters

NASA Astrophysics Data System (ADS)

Szécsi, Dorottya; Mackey, Jonathan; Langer, Norbert

2018-04-01

Context. Anomalous surface abundances are observed in a fraction of the low-mass stars of Galactic globular clusters, that may originate from hot-hydrogen-burning products ejected by a previous generation of massive stars. Aims: We aim to present and investigate a scenario in which the second generation of polluted low-mass stars can form in shells around cool supergiant stars within a young globular cluster. Methods: Simulations of low-metallicity massive stars (Mi 150-600 M⊙) show that both core-hydrogen-burning cool supergiants and hot ionizing stellar sources are expected to be present simulaneously in young globular clusters. Under these conditions, photoionization-confined shells form around the supergiants. We have simulated such a shell, investigated its stability and analysed its composition. Results: We find that the shell is gravitationally unstable on a timescale that is shorter than the lifetime of the supergiant, and the Bonnor-Ebert mass of the overdense regions is low enough to allow star formation. Since the low-mass stellar generation formed in this shell is made up of the material lost from the supergiant, its composition necessarily reflects the composition of the supergiant wind. We show that the wind contains hot-hydrogen-burning products, and that the shell-stars therefore have very similar abundance anomalies that are observed in the second generation stars of globular clusters. Considering the mass-budget required for the second generation star-formation, we offer two solutions. Either a top-heavy initial mass function is needed with an index of -1.71 to -2.07. Alternatively, we suggest the shell-stars to have a truncated mass distribution, and solve the mass budget problem by justifiably accounting for only a fraction of the first generation. Conclusions: Star-forming shells around cool supergiants could form the second generation of low-mass stars in Galactic globular clusters. Even without forming a photoionizaton-confined shell, the cool supergiant stars predicted at low-metallicity could contribute to the pollution of the interstellar medium of the cluster from which the second generation was born. Thus, the cool supergiant stars should be regarded as important contributors to the evolution of globular clusters.
GASP. IX. Jellyfish galaxies in phase-space: an orbital study of intense ram-pressure stripping in clusters

NASA Astrophysics Data System (ADS)

Jaffé, Yara L.; Poggianti, Bianca M.; Moretti, Alessia; Gullieuszik, Marco; Smith, Rory; Vulcani, Benedetta; Fasano, Giovanni; Fritz, Jacopo; Tonnesen, Stephanie; Bettoni, Daniela; Hau, George; Biviano, Andrea; Bellhouse, Callum; McGee, Sean

2018-06-01

It is well known that galaxies falling into clusters can experience gas stripping due to ram pressure by the intra-cluster medium. The most spectacular examples are galaxies with extended tails of optically bright stripped material known as `jellyfish'. We use the first large homogeneous compilation of jellyfish galaxies in clusters from the WINGS and OmegaWINGS surveys, and follow-up MUSE observations from the GASP MUSE programme to investigate the orbital histories of jellyfish galaxies in clusters and reconstruct their stripping history through position versus velocity phase-space diagrams. We construct analytic models to define the regions in phase-space where ram-pressure stripping is at play. We then study the distribution of cluster galaxies in phase-space and find that jellyfish galaxies have on average higher peculiar velocities (and higher cluster velocity dispersion) than the overall population of cluster galaxies at all cluster-centric radii, which is indicative of recent infall into the cluster and radial orbits. In particular, the jellyfish galaxies with the longest gas tails reside very near the cluster cores (in projection) and are moving at very high speeds, which coincides with the conditions of the most intense ram pressure. We conclude that many of the jellyfish galaxies seen in clusters likely formed via fast (˜1-2 Gyr), incremental, outside-in ram-pressure stripping during first infall into the cluster in highly radial orbits.
Theoretical modeling of magnesium ion imprints in the Raman scattering of water.

PubMed

Kapitán, Josef; Dracínský, Martin; Kaminský, Jakub; Benda, Ladislav; Bour, Petr

2010-03-18

Hydration envelopes of metallic ions significantly influence their chemical properties and biological functioning. Previous computational studies, nuclear magnetic resonance (NMR), and vibrational spectra indicated a strong affinity of the Mg(2+) cation to water. We find it interesting that, although monatomic ions do not vibrate themselves, they cause notable changes in the water Raman signal. Therefore, in this study, we used a combination of Raman spectroscopy and computer modeling to analyze the magnesium hydration shell and origin of the signal. In the measured spectra of several salts (LiCl, NaCl, KCl, MgCl(2), CaCl(2), MgBr(2), and MgI(2) water solutions), only the spectroscopic imprint of the hydrated Mg(2+) cation could clearly be identified as an exceptionally distinct peak at approximately 355 cm(-1). The assignment of this band to the Mg-O stretching motion could be confirmed on the basis of several models involving quantum chemical computations on metal/water clusters. Minor Raman spectral features could also be explained. Ab initio and Fourier transform (FT) techniques coupled with the Car-Parrinello molecular dynamics were adapted to provide the spectra from dynamical trajectories. The results suggest that even in concentrated solutions magnesium preferentially forms a [Mg(H(2)O)(6)](2+) complex of a nearly octahedral symmetry; nevertheless, the Raman signal is primarily associated with the relatively strong metal-H(2)O bond. Partially covalent character of the Mg-O bond was confirmed by a natural bond orbital analysis. Computations on hydrated chlorine anion did not provide a specific signal. The FT techniques gave good spectral profiles in the high-frequency region, whereas the lowest-wavenumber vibrations were better reproduced by the cluster models. Both dynamical and cluster computational models provided a useful link between spectral shapes and specific ion-water interactions.
Core-shell structure disclosed in self-assembled Cu-Ag nanoalloy particles

NASA Astrophysics Data System (ADS)

Tchaplyguine, M.; Andersson, T.; Zhang, Ch.; Björneholm, O.

2013-03-01

Core-shell segregation of copper and silver in self-assembled, free nanoparticles is established by means of photoelectron spectroscopy in a wide range of relative Cu-Ag concentrations. These conclusions are based on the analysis of the photon-energy-dependent changes of the Cu 3d and Ag 4d photoelectron spectra. The nanoparticles are formed from mixed Cu-Ag atomic vapor created by magnetron sputtering of a bimetallic sample in a gas-aggregation cluster source. Even at similar Cu and Ag fractions in the primary vapor the surface of the nanoparticles is dominated by silver. Only at low Ag concentration copper appears on the surface of nanoparticles. For the latter case, a threefold decrease in the Ag 4d spin-orbit splitting has been detected. The specific component distribution and electronic structure changes are discussed in connection with the earlier results on Cu-Ag macroscopic and surface alloys.
Solvation of carbonaceous molecules by para-H2 and ortho-D2 clusters. II. Fullerenes.

PubMed

Calvo, F; Yurtsever, E

2016-08-28

The coating of various fullerenes by para-hydrogen and ortho-deuterium molecules has been computationally studied as a function of the solvent amount. Rotationally averaged interaction potentials for structureless hydrogen molecules are employed to model their interaction with neutral or charged carbonaceous dopants containing between 20 and 240 atoms, occasionally comparing different fullerenes having the same size but different shapes. The solvation energy and the size of the first solvation shell obtained from path-integral molecular dynamics simulations at 2 K show only minor influence on the dopant charge and on the possible deuteration of the solvent, although the shell size is largest for ortho-D2 coating cationic fullerenes. Nontrivial finite size effects have been found with the shell size varying non-monotonically close to its completion limit. For fullerenes embedded in large hydrogen clusters, the shell size and solvation energy both follow linear scaling with the fullerene size. The shell sizes obtained for C60 (+) and C70 (+) are close to 49 and 51, respectively, and agree with mass spectrometry experiments.
Solvation of carbonaceous molecules by para-H2 and ortho-D2 clusters. II. Fullerenes

NASA Astrophysics Data System (ADS)

Calvo, F.; Yurtsever, E.

2016-08-01

The coating of various fullerenes by para-hydrogen and ortho-deuterium molecules has been computationally studied as a function of the solvent amount. Rotationally averaged interaction potentials for structureless hydrogen molecules are employed to model their interaction with neutral or charged carbonaceous dopants containing between 20 and 240 atoms, occasionally comparing different fullerenes having the same size but different shapes. The solvation energy and the size of the first solvation shell obtained from path-integral molecular dynamics simulations at 2 K show only minor influence on the dopant charge and on the possible deuteration of the solvent, although the shell size is largest for ortho-D2 coating cationic fullerenes. Nontrivial finite size effects have been found with the shell size varying non-monotonically close to its completion limit. For fullerenes embedded in large hydrogen clusters, the shell size and solvation energy both follow linear scaling with the fullerene size. The shell sizes obtained for C 60+ and C 70+ are close to 49 and 51, respectively, and agree with mass spectrometry experiments.
Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, X. J.; Xue, X. L.; Jia, Yu

Nanoclusters usually display exotic physical and chemical properties due to their intriguing geometric structures in contrast to their bulk counterparts. By means of first-principles calculations within density functional theory, we find that heavy noble metal Pt{sub N} nanoclusters around the size N = 55 begin to prefer an open configuration, rather than previously reported close-packed icosahedron or core-shell structures. Particularly, for Pt{sub N}, the widely supposed icosahedronal magic cluster is changed to a three-atomic-layered structure with D{sub 6h} symmetry, which can be well addressed by our recently established generalized Wulff construction principle (GWCP). However, the magic number of Pt{sub N}more » clusters around 55 is shifted to a new odd number of 57. The high symmetric three-layered Pt{sub 57} motif is mainly stabilized by the enhanced covalent bonding contributed by both spin-orbital coupling effect and the open d orbital (5d{sup 9}6s{sup 1}) of Pt, which result in a delicate balance between the enhanced Pt–Pt covalent bonding of the interlayers and negligible d dangling bonds on the cluster edges. These findings about Pt{sub N} clusters are also applicable to Ir{sub N} clusters, but qualitatively different from their earlier neighboring element Os and their later neighboring element Au. The magic numbers for Os and Au are even, being 56 and 58, respectively. The findings of the new odd magic number 57 are the important supplementary of the recently established GWCP.« less
Benzoate-Induced High-Nuclearity Silver Thiolate Clusters.

PubMed

Su, Yan-Min; Liu, Wei; Wang, Zhi; Wang, Shu-Ao; Li, Yan-An; Yu, Fei; Zhao, Quan-Qin; Wang, Xing-Po; Tung, Chen-Ho; Sun, Di

2018-04-03

Compared with the well-known anion-templated effects in shaping silver thiolate clusters, the influence from the organic ligands in the outer shell is still poorly understood. Herein, three new benzoate-functionalized high-nuclearity silver(I) thiolate clusters are isolated and characterized for the first time in the presence of diverse anion templates such as S 2- , α-[Mo 5 O 18 ] 6- , and MoO 4 2- . Single-crystal X-ray analysis reveals that the nuclearities of the three silver clusters (SD/Ag28, SD/Ag29, SD/Ag30) vary from 32 to 38 to 78 with co-capped tBuS - and benzoate ligands on the surface. SD/Ag28 is a turtle-like cluster comprising a Ag 29 shell caging a Ag 3 S 3 trigon in the center, whereas SD/Ag29 is a prolate Ag 38 sphere templated by the α-[Mo 5 O 18 ] 6- anion. Upon changing from benzoate to methoxyl-substituted benzoate, SD/Ag30 is isolated as a very complicated core-shell spherical cluster composed of a Ag 57 shell and a vase-like Ag 21 S 13 core. Four MoO 4 2- anions are arranged in a supertetrahedron and located in the interstice between the core and shell. Introduction of the bulky benzoate changes elaborately the nuclearity and arrangements of silver polygons on the shell of silver clusters, which is exemplified by comparing SD/Ag28 and a known similar silver thiolate cluster. The three new clusters emit luminescence in the near-infrared (NIR) region and show different thermochromic luminescence properties. This work presents a flexible approach to synthetic studies of high-nuclearity silver clusters decorated by different benzoates, and structural modulations are also achieved. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Dynamics and control of tethered antennas/reflectors in orbit

NASA Astrophysics Data System (ADS)

Liu, Liangdong; Bainum, Peter M.

The system linear equations for the motion of a tethered shallow spherical shell in orbit with its symmetry axis nominally following the local vertical are developed. The shell roll, yaw, tether out-of-plane swing motion and elastic vibrations are decoupled from the shell and tether in-plane pitch motions and elastic vibrations. The neutral gravity stability conditions for the special case of a constant length rigid tether are given for in-plane motion and out-of-plant motion. It is proved that the in-plane motion of the system could be asymptotically stable based on Rupp's tension control law, for a variable length tether. However, the system simulation results indicate that the transient responses can be improved significantly, especially for the damping of the tether and shell pitch motion, by an optimal feedback control law for the rigid variable length tether model. It is also seen that the system could be unstable when the effect of tether flexibility is included if the control gains are not chosen carefully. The transient responses for three different tension control laws are compared during typical station keeping operations.
The destruction of an Oort Cloud in a rich stellar cluster

NASA Astrophysics Data System (ADS)

Nordlander, T.; Rickman, H.; Gustafsson, B.

2017-07-01

Context. It is possible that the formation of the Oort Cloud dates back to the earliest epochs of solar system history. At that time, the Sun was almost certainly a member of the stellar cluster where it was born. Since the solar birth cluster is likely to have been massive (103-104ℳ⊙), and therefore long-lived, an issue concerns the survival of such a primordial Oort Cloud. Aims: We have investigated this issue by simulating the orbital evolution of Oort Cloud comets for several hundred Myr, assuming the Sun to start its life as a typical member of such a massive cluster. Methods: We have devised a synthetic representation of the relevant dynamics, where the cluster potential is represented by a King model, and about 20 close encounters with individual cluster stars are selected and integrated based on the solar orbit and the cluster structure. Thousands of individual simulations are made, each including 3000 comets with orbits with three different initial semi-major axes. Results: Practically the entire initial Oort Cloud is found to be lost for our choice of semi-major axes (5000-20 000 au), independent of the cluster mass, although the chance of survival is better for the smaller cluster, since in a certain fraction of the simulations the Sun orbits at relatively safe distances from the dense cluster centre. Conclusions: For the range of birth cluster sizes that we investigate, a primordial Oort Cloud will likely survive only as a small inner core with semi-major axes ≲3000 au. Such a population of comets would be inert to orbital diffusion into an outer halo and subsequent injection into observable orbits. Some mechanism is therefore needed to accomplish this transfer, in case the Oort Cloud is primordial and the birth cluster did not have a low mass. From this point of view, our results lend some support to a delayed formation of the Oort Cloud, that occurred after the Sun had left its birth cluster.
Transport of Light Ions in Matter

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Cucinotta, F. A.; Tai, H.; Shinn, J. L.; Chun, S. Y.; Tripathi, R. K.; Sihver, L.

1998-01-01

A recent set of light ion experiments are analyzed using the Green's function method of solving the Boltzmann equation for ions of high charge and energy (the GRNTRN transport code) and the NUCFRG2 fragmentation database generator code. Although the NUCFRG2 code reasonably represents the fragmentation of heavy ions, the effects of light ion fragmentation requires a more detailed nuclear model including shell structure and short range correlations appearing as tightly bound clusters in the light ion nucleus. The most recent NTJCFRG2 code is augmented with a quasielastic alpha knockout model and semiempirical adjustments (up to 30 percent in charge removal) in the fragmentation process allowing reasonable agreement with the experiments to be obtained. A final resolution of the appropriate cross sections must await the full development of a coupled channel reaction model in which shell structure and clustering can be accurately evaluated.

Vibrations and structureborne noise in space station

NASA Technical Reports Server (NTRS)

Vaicaitis, R.; Lyrintzis, C. S.; Bofilios, D. A.

1987-01-01

Analytical models were developed to predict vibrations and structureborne noise generation of cylindrical and rectangular acoustic enclosures. These models are then used to determine structural vibration levels and interior noise to random point input forces. The guidelines developed could provide preliminary information on acoustical and vibrational environments in space station habitability modules under orbital operations. The structural models include single wall monocoque shell, double wall shell, stiffened orthotropic shell, descretely stiffened flat panels, and a coupled system composed of a cantilever beam structure and a stiffened sidewall. Aluminum and fiber reinforced composite materials are considered for single and double wall shells. The end caps of the cylindrical enclosures are modeled either as single or double wall circular plates. Sound generation in the interior space is calculated by coupling the structural vibrations to the acoustic field in the enclosure. Modal methods and transfer matrix techniques are used to obtain structural vibrations. Parametric studies are performed to determine the sensitivity of interior noise environment to changes in input, geometric and structural conditions.
Effectively-truncated large-scale shell-model calculations and nuclei around 100Sn

NASA Astrophysics Data System (ADS)

Gargano, A.; Coraggio, L.; Itaco, N.

2017-09-01

This paper presents a short overview of a procedure we have recently introduced, dubbed the double-step truncation method, which is aimed to reduce the computational complexity of large-scale shell-model calculations. Within this procedure, one starts with a realistic shell-model Hamiltonian defined in a large model space, and then, by analyzing the effective single particle energies of this Hamiltonian as a function of the number of valence protons and/or neutrons, reduced model spaces are identified containing only the single-particle orbitals relevant to the description of the spectroscopic properties of a certain class of nuclei. As a final step, new effective shell-model Hamiltonians defined within the reduced model spaces are derived by way of a unitary transformation of the original large-scale Hamiltonian. A detailed account of this transformation is given and the merit of the double-step truncation method is illustrated by discussing few selected results for 96Mo, described as four protons and four neutrons outside 88Sr. Some new preliminary results for light odd-tin isotopes from A = 101 to 107 are also reported.
Fracture formation post impact on Enceladus?

NASA Astrophysics Data System (ADS)

Craft, Kathleen; Roberts, James

2017-10-01

Saturn’s small icy moon Enceladus was observed by the Cassini mission to have jets of ice and vapor emanating from its southern polar terrain (SPT), creating a plume. The fact that the activity is only observed in one region has not been well explained. Hypotheses include a regional sea beneath the SPT or a global ocean that is thicker beneath the SPT, which feeds a group of fractures observed there called the tiger stripes. As Enceladus orbits Saturn, stresses acting on the moon may open and close the fractures enabling interior volatiles to escape and form the plume. Here we investigate how these fractures could have formed and the activity begun. We propose that an impact could have either punctured through or caused substantial melt and fracturing in an ice shell connecting to a liquid layer below. Our goal is to determine whether a formation of fractures resembling the tiger stripes could emerge post-impact.Previous work by Roberts and Stickle (LPSC 2017, #1955) modeled an impact into an ice shell over an ocean and calculated penetration depth and melt temperatures and volumes through the shell thickness. Fracturing would occur during and after the impact, the crater would collapse, water would begin to refreeze and subsequent fluid exchange would occur. Working forward from a point after impact and as the ice shell begins refreezing, we performed finite element modeling to simulate the probable formation of fractures based on the resulting stress regime. Here we explore fracture formation for shells ranging from 1 km to 5 km thick (consistent with gravity and libration studies), to explore formation as the shell cools and thickens through time. We emplaced several fractures, penetrating either entirely or partially across the base to surface. Fracture interactions, tidal stress forcing with orbital true anomalies and ocean water pressurization are considered free parameters in the model. We present results for a number of parameter value combinations and quantify fracture formation sensitivities to model parameters.
Modeling Thermal Transport and Surface Deformation on Europa using Realistic Rheologies

NASA Astrophysics Data System (ADS)

Linneman, D.; Lavier, L.; Becker, T. W.; Soderlund, K. M.

2017-12-01

Most existing studies of Europa's icy shell model the ice as a Maxwell visco-elastic solid or viscous fluid. However, these approaches do not allow for modeling of localized deformation of the brittle part of the ice shell, which is important for understanding the satellite's evolution and unique geology. Here, we model the shell as a visco-elasto-plastic material, with a brittle Mohr-Coulomb elasto-plastic layer on top of a convective Maxwell viscoelastic layer, to investigate how thermal transport processes relate to the observed deformation and topography on Europa's surface. We use Fast Lagrangian Analysis of Continua (FLAC) code, which employs an explicit time-stepping algorithm to simulate deformation processes in Europa's icy shell. Heat transfer drives surface deformation within the icy shell through convection and tidal dissipation due to its elliptical orbit around Jupiter. We first analyze the visco-elastic behavior of a convecting ice layer and the parameters that govern this behavior. The regime of deformation depends on the magnitude of the stress (diffusion creep at low stresses, grain-size-sensitive creep at intermediate stresses, dislocation creep at high stresses), so we calculate effective viscosity each time step using the constitutive stress-strain equation and a combined flow law that accounts for all types of deformation. Tidal dissipation rate is calculated as a function of the temperature-dependent Maxwell relaxation time and the square of the second invariant of the strain rate averaged over each orbital period. After we initiate convection in the viscoelastic layer by instituting an initial temperature perturbation, we then add an elastoplastic layer on top of the convecting layer and analyze how the brittle ice reacts to stresses from below and any resulting topography. We also take into account shear heating along fractures in the brittle layer. We vary factors such as total shell thickness and minimum viscosity, as these parameters are not well constrained, and determine how this affects the thickness and deformation of the brittle layer.
Quantitative properties of clustering within modern microscopic nuclear models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Volya, A.; Tchuvil’sky, Yu. M., E-mail: tchuvl@nucl-th.sinp.msu.ru

2016-09-15

A method for studying cluster spectroscopic properties of nuclear fragmentation, such as spectroscopic amplitudes, cluster form factors, and spectroscopic factors, is developed on the basis of modern precision nuclear models that take into account the mixing of large-scale shell-model configurations. Alpha-cluster channels are considered as an example. A mathematical proof of the need for taking into account the channel-wave-function renormalization generated by exchange terms of the antisymmetrization operator (Fliessbach effect) is given. Examples where this effect is confirmed by a high quality of the description of experimental data are presented. By and large, the method in question extends substantially themore » possibilities for studying clustering phenomena in nuclei and for improving the quality of their description.« less
Magnetic dipole excitations of 50Cr

NASA Astrophysics Data System (ADS)

Pai, H.; Beck, T.; Beller, J.; Beyer, R.; Bhike, M.; Derya, V.; Gayer, U.; Isaak, J.; Krishichayan, Kvasil, J.; Löher, B.; Nesterenko, V. O.; Pietralla, N.; Martínez-Pinedo, G.; Mertes, L.; Ponomarev, V. Yu.; Reinhard, P.-G.; Repko, A.; Ries, P. C.; Romig, C.; Savran, D.; Schwengner, R.; Tornow, W.; Werner, V.; Wilhelmy, J.; Zilges, A.; Zweidinger, M.

2016-01-01

The low-lying M 1 strength of the open-shell nucleus 50Cr has been studied with the method of nuclear resonance fluorescence up to 9.7 MeV using bremsstrahlung at the superconducting Darmstadt linear electron accelerator S-DALINAC and Compton backscattered photons at the High Intensity γ -ray Source (HI γ S ) facility between 6 and 9.7 MeV of the initial photon energy. Fifteen 1+ states have been observed between 3.6 and 9.7 MeV. Following our analysis the lowest 1+ state at 3.6 MeV can be considered as an isovector orbital mode with some spin admixture. The obtained results generally match the estimations and trends typical for the scissors-like mode. Detailed calculations within the Skyrme quasiparticle random-phase-approximation method and the large-scale shell model justify our conclusions. The calculated distributions of the orbital current for the lowest 1+-state suggest the schematic view of Lipparini and Stringari (isovector rotation-like oscillations inside the rigid surface) rather than the scissors-like picture of Lo Iudice and Palumbo. The spin M 1 resonance is shown to be mainly generated by spin-flip transitions between the orbitals of the f p shell.
Gamow-Teller transitions between proton h11/2 and neutron h9/2 partner orbitals in 140I

NASA Astrophysics Data System (ADS)

Moon, B.; Moon, C.-B.; Odahara, A.; Lozeva, R.; Söderström, P.-A.; Nishimura, S.; Yuan, C.; Hong, B.; for theNP1112-RIBF87 Collaboration

2018-04-01

The excited states of the neutron-rich nucleus 140I were, for the first time, investigated by a β-delayed γ-ray spectroscopy. The parent nuclide 140Te was produced through the in-flight fission of the 238U beam at 345 MeV per nucleon on a 9Be target at the Radioactive Isotope Beam Factory (RIBF), RIKEN in Japan. The half-life of 140Te was measured to be 350(5) ms and the spin-parity of ground state of 140I was found to be 2-. The spin-parities of three levels at 926, 1188, and 1787 keV were assigned as 1+ based on log f t values. These allowed Gamow-Teller (G-T) transition-states could be interpreted as the transformation of a neutron in the h9/2 orbital into a proton in the h11/2 orbital. Systematic features of level structures and G-T transitions are discussed in the frameworks of the large-scale shell model and deformed shell model.
Geometric Electron Models.

ERIC Educational Resources Information Center

Nika, G. Gerald; Parameswaran, R.

1997-01-01

Describes a visual approach for explaining the filling of electrons in the shells, subshells, and orbitals of the chemical elements. Enables students to apply the principles of atomic electron configuration while using manipulatives to model the building up of electron configurations as the atomic numbers of elements increase on the periodic…
Global minimum-energy structure and spectroscopic properties of I2(*-) x n H2O clusters: a Monte Carlo simulated annealing study.

PubMed

Pathak, Arup Kumar; Mukherjee, Tulsi; Maity, Dilip Kumar

2010-01-18

The vibrational (IR and Raman) and photoelectron spectral properties of hydrated iodine-dimer radical-anion clusters, I(2)(*-) x n H(2)O (n=1-10), are presented. Several initial guess structures are considered for each size of cluster to locate the global minimum-energy structure by applying a Monte Carlo simulated annealing procedure including spin-orbit interaction. In the Raman spectrum, hydration reduces the intensity of the I-I stretching band but enhances the intensity of the O-H stretching band of water. Raman spectra of more highly hydrated clusters appear to be simpler than the corresponding IR spectra. Vibrational bands due to simultaneous stretching vibrations of O-H bonds in a cyclic water network are observed for I(2)(*-) x n H(2)O clusters with n > or = 3. The vertical detachment energy (VDE) profile shows stepwise saturation that indicates closing of the geometrical shell in the hydrated clusters on addition of every four water molecules. The calculated VDE of finite-size small hydrated clusters is extrapolated to evaluate the bulk VDE value of I(2)(*-) in aqueous solution as 7.6 eV at the CCSD(T) level of theory. Structure and spectroscopic properties of these hydrated clusters are compared with those of hydrated clusters of Cl(2)(*-) and Br(2)(*-).
The structural, magnetic and optical properties of TMn@(ZnO)42 (TM = Fe, Co and Ni) hetero-nanostructure.

PubMed

Hu, Yaowen; Ji, Chuting; Wang, Xiaoxu; Huo, Jinrong; Liu, Qing; Song, Yipu

2017-11-28

The magnetic transition-metal (TM) @ oxide nanoparticles have been of great interest due to their wide range of applications, from medical sensors in magnetic resonance imaging to photo-catalysis. Although several studies on small clusters of TM@oxide have been reported, the understanding of the physical electronic properties of TM n @(ZnO) 42 is far from sufficient. In this work, the electronic, magnetic and optical properties of TM n @(ZnO) 42 (TM = Fe, Co and Ni) hetero-nanostructure are investigated using the density functional theory (DFT). It has been found that the core-shell nanostructure Fe 13 @(ZnO) 42 , Co 15 @(ZnO) 42 and Ni 15 @(ZnO) 42 are the most stable structures. Moreover, it is also predicted that the variation of the magnetic moment and magnetism of Fe, Co and Ni in TM n @ZnO 42 hetero-nanostructure mainly stems from effective hybridization between core TM-3d orbitals and shell O-2p orbitals, and a magnetic moment inversion for Fe 15 @(ZnO) 42 is investigated. Finally, optical properties studied by calculations show a red shift phenomenon in the absorption spectrum compared with the case of (ZnO) 48 .
Sound wave generation by a spherically symmetric outburst and AGN feedback in galaxy clusters II: impact of thermal conduction.

NASA Astrophysics Data System (ADS)

Tang, Xiaping; Churazov, Eugene

2018-04-01

We analyze the impact of thermal conduction on the appearance of a shock-heated gas shell which is produced when a spherically symmetric outburst of a supermassive black hole inflates bubbles of relativistic plasma at the center of a galaxy cluster. The presence of the hot and low-density shell can be used as an ancillary indicator for a high rate of energy release during the outburst, which is required to drive strong shocks into the gas. Here we show that conduction can effectively erase such shell, unless the diffusion of electrons is heavily suppressed. We conclude that a more robust proxy to the energy release rate is the ratio between the shock radius and bubble radius. We also revisited the issue of sound waves dissipation induced by thermal conduction in a scenario, where characteristic wavelength of the sound wave is set by the total energy of the outburst. For a fiducial short outburst model, the dissipation length does not exceed the cooling radius in a typical cluster, provided that the conduction is suppressed by a factor not larger than ˜100. For quasi-continuous energy injection neither the shock-heated shell nor the outgoing sound wave are important and the role of conduction is subdominant.
Space radiation test model study. Report for 20 May 1985-20 February 1986

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nightingale, R.W.; Chiu, Y.T.; Davidson, G.T.

1986-03-14

Dynamic models of the energetic populations in the outer radiation belts are being developed to better understand the extreme variations of particle flux in response to magnetospheric and solar activity. The study utilizes the SCATHA SC3 high-energy electron data, covering energies from 47 keV to 5 MeV with fine pitch-angle measurements (3 deg field of view) over the L-shell range of 5.3 to 8.7. Butter-fly distributions in the dusk sector signify particle losses due to L shell splitting of the particle-drift orbits and the subsequent scattering of the particles from the orbits by the magnetopause. To model the temporal variationsmore » and diffusion procsses of the particle populations, the data were organized into phase-space distributions, binned according to altitude (L shell), energy, pitch angle, and time. These distributions can then be mapped to the equator and plotted for fixed first and second adiabatic invariants of the inherent particle motion. A new and efficient method for calculating the third adiabatic invariant using a line integral of the relevant magnetic potential at the particle mirror points has been developed and is undergoing testing. This method will provide a useful means of displaying the radial diffusion signatures of the outer radiation belts during the more-active periods when the L shell parameter is not a good concept due to severe drift-shell splitting. The first phase of fitting the energetic-electron phase-space distributions with a combined radial and pitch-angle diffusion formulation is well underway. Bessel functions are being fit to the data in an eigenmode expansion method to determine the diffusion coefficients.« less
Tidal synchronization of an anelastic multi-layered body: Titan's synchronous rotation

NASA Astrophysics Data System (ADS)

Folonier, Hugo A.; Ferraz-Mello, Sylvio

2017-12-01

Tidal torque drives the rotational and orbital evolution of planet-satellite and star-exoplanet systems. This paper presents one analytical tidal theory for a viscoelastic multi-layered body with an arbitrary number of homogeneous layers. Starting with the static equilibrium figure, modified to include tide and differential rotation, and using the Newtonian creep approach, we find the dynamical equilibrium figure of the deformed body, which allows us to calculate the tidal potential and the forces acting on the tide generating body, as well as the rotation and orbital elements variations. In the particular case of the two-layer model, we study the tidal synchronization when the gravitational coupling and the friction in the interface between the layers is added. For high relaxation factors (low viscosity), the stationary solution of each layer is synchronous with the orbital mean motion ( n) when the orbit is circular, but the rotational frequencies increase if the orbital eccentricity increases. This behavior is characteristic in the classical Darwinian theories and in the homogeneous case of the creep tide theory. For low relaxation factors (high viscosity), as in planetary satellites, if friction remains low, each layer can be trapped in different spin-orbit resonances with frequencies n/2,n,3n/2,2n,\\ldots . When the friction increases, attractors with differential rotations are destroyed, surviving only commensurabilities in which core and shell have the same velocity of rotation. We apply the theory to Titan. The main results are: (i) the rotational constraint does not allow us to confirm or reject the existence of a subsurface ocean in Titan; and (ii) the crust-atmosphere exchange of angular momentum can be neglected. Using the rotation estimate based on Cassini's observation (Meriggiola et al. in Icarus 275:183-192, 2016), we limit the possible value of the shell relaxation factor, when a deep subsurface ocean is assumed, to γ _s≲ 10^{-9} s^{-1}, which corresponds to a shell's viscosity η _s≳ 10^{18} Pa s, depending on the ocean's thickness and viscosity values. In the case in which a subsurface ocean does not exist, the maximum shell relaxation factor is one order of magnitude smaller and the corresponding minimum shell's viscosity is one order higher.
The sensitivity of harassment to orbit: mass loss from early-type dwarfs in galaxy clusters

NASA Astrophysics Data System (ADS)

Smith, R.; Sánchez-Janssen, R.; Beasley, M. A.; Candlish, G. N.; Gibson, B. K.; Puzia, T. H.; Janz, J.; Knebe, A.; Aguerri, J. A. L.; Lisker, T.; Hensler, G.; Fellhauer, M.; Ferrarese, L.; Yi, S. K.

2015-12-01

We conduct a comprehensive numerical study of the orbital dependence of harassment on early-type dwarfs consisting of 168 different orbits within a realistic, Virgo-like cluster, varying in eccentricity and pericentre distance. We find harassment is only effective at stripping stars or truncating their stellar discs for orbits that enter deep into the cluster core. Comparing to the orbital distribution in cosmological simulations, we find that the majority of the orbits (more than three quarters) result in no stellar mass loss. We also study the effects on the radial profiles of the globular cluster systems of early-type dwarfs. We find these are significantly altered only if harassment is very strong. This suggests that perhaps most early-type dwarfs in clusters such as Virgo have not suffered any tidal stripping of stars or globular clusters due to harassment, as these components are safely embedded deep within their dark matter halo. We demonstrate that this result is actually consistent with an earlier study of harassment of dwarf galaxies, despite the apparent contradiction. Those few dwarf models that do suffer stellar stripping are found out to the virial radius of the cluster at redshift = 0, which mixes them in with less strongly harassed galaxies. However when placed on phase-space diagrams, strongly harassed galaxies are found offset to lower velocities compared to weakly harassed galaxies. This remains true in a cosmological simulation, even when haloes have a wide range of masses and concentrations. Thus phase-space diagrams may be a useful tool for determining the relative likelihood that galaxies have been strongly or weakly harassed.
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.

PubMed

Berger, Daniel; Logsdail, Andrew J; Oberhofer, Harald; Farrow, Matthew R; Catlow, C Richard A; Sherwood, Paul; Sokol, Alexey A; Blum, Volker; Reuter, Karsten

2014-07-14

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berger, Daniel, E-mail: daniel.berger@ch.tum.de; Oberhofer, Harald; Reuter, Karsten

2014-07-14

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capabilitymore » by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO{sub 2}(110)« less
Single-neutron orbits near 78Ni: Spectroscopy of the N = 49 isotope 79Zn

DOE PAGES

Orlandi, R.; Mücher, D.; Raabe, R.; ...

2014-12-09

Single-neutron states in the Z=30, N=49 isotope 79Zn have been populated using the 78Zn(d, p) 79Zn transfer reaction at REX-ISOLDE, CERN. The experimental setup allowed the combined detection of protons ejected in the reaction, and of γ rays emitted by 79Zn. The analysis reveals that the lowest excited states populated in the reaction lie at approximately 1 MeV of excitation, and involve neutron orbits above the N=50 shell gap. From the analysis of γ -ray data and of proton angular distributions, characteristic of the amount of angular momentum transferred, a 5/2 + configuration was assigned to a state at 983more » keV. Comparison with large-scale-shell-model calculations supports a robust neutron N=50 shell-closure for 78Ni. Finally, these data constitute an important step towards the understanding of the magicity of 78Ni and of the structure of nuclei in the region.« less
Tidally Induced Bars of Galaxies in Clusters

NASA Astrophysics Data System (ADS)

Łokas, Ewa L.; Ebrová, Ivana; del Pino, Andrés; Sybilska, Agnieszka; Athanassoula, E.; Semczuk, Marcin; Gajda, Grzegorz; Fouquet, Sylvain

2016-08-01

Using N-body simulations, we study the formation and evolution of tidally induced bars in disky galaxies in clusters. Our progenitor is a massive, late-type galaxy similar to the Milky Way, composed of an exponential disk and a Navarro-Frenk-White dark matter halo. We place the galaxy on four different orbits in a Virgo-like cluster and evolve it for 10 Gyr. As a reference case, we also evolve the same model in isolation. Tidally induced bars form on all orbits soon after the first pericenter passage and survive until the end of the evolution. They appear earlier, are stronger and longer, and have lower pattern speeds for tighter orbits. Only for the tightest orbit are the properties of the bar controlled by the orientation of the tidal torque from the cluster at pericenter. The mechanism behind the formation of the bars is the angular momentum transfer from the galaxy stellar component to its halo. All of the bars undergo extended periods of buckling instability that occur earlier and lead to more pronounced boxy/peanut shapes when the tidal forces are stronger. Using all simulation outputs of galaxies at different evolutionary stages, we construct a toy model of the galaxy population in the cluster and measure the average bar strength and bar fraction as a function of clustercentric radius. Both are found to be mildly decreasing functions of radius. We conclude that tidal forces can trigger bar formation in cluster cores, but not in the outskirts, and thus can cause larger concentrations of barred galaxies toward the cluster center.
A statistical study of EMIC waves observed by Cluster: 2. Associated plasma conditions

DOE PAGES

Allen, R. C.; Zhang, J. -C.; Kistler, L. M.; ...

2016-07-01

This is the second in a pair of papers discussing a statistical study of electromagnetic ion cyclotron (EMIC) waves detected during 10 years (2001–2010) of Cluster observations. In the first paper, an analysis of EMIC wave properties (i.e., wave power, polarization, normal angle, and wave propagation angle) is presented in both the magnetic latitude (MLAT)-distance as well as magnetic local time (MLT)-L frames. In addition, this paper focuses on the distribution of EMIC wave-associated plasma conditions as well as two EMIC wave generation proxies (the electron plasma frequency to gyrofrequency ratio proxy and the linear theory proxy) in these samemore » frames. Based on the distributions of hot H + anisotropy, electron and hot H+ density measurements, hot H + parallel plasma beta, and the calculated wave generation proxies, three source regions of EMIC waves appear to exist: (1) the well-known overlap between cold plasmaspheric or plume populations with hot anisotropic ring current populations in the postnoon to dusk MLT region; (2) regions all along the dayside magnetosphere at high L shells related to dayside magnetospheric compression and drift shell splitting; and (3) off-equator regions possibly associated with the Shabansky orbits in the dayside magnetosphere.« less
A statistical study of EMIC waves observed by Cluster: 2. Associated plasma conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Allen, R. C.; Zhang, J. -C.; Kistler, L. M.

This is the second in a pair of papers discussing a statistical study of electromagnetic ion cyclotron (EMIC) waves detected during 10 years (2001–2010) of Cluster observations. In the first paper, an analysis of EMIC wave properties (i.e., wave power, polarization, normal angle, and wave propagation angle) is presented in both the magnetic latitude (MLAT)-distance as well as magnetic local time (MLT)-L frames. In addition, this paper focuses on the distribution of EMIC wave-associated plasma conditions as well as two EMIC wave generation proxies (the electron plasma frequency to gyrofrequency ratio proxy and the linear theory proxy) in these samemore » frames. Based on the distributions of hot H + anisotropy, electron and hot H+ density measurements, hot H + parallel plasma beta, and the calculated wave generation proxies, three source regions of EMIC waves appear to exist: (1) the well-known overlap between cold plasmaspheric or plume populations with hot anisotropic ring current populations in the postnoon to dusk MLT region; (2) regions all along the dayside magnetosphere at high L shells related to dayside magnetospheric compression and drift shell splitting; and (3) off-equator regions possibly associated with the Shabansky orbits in the dayside magnetosphere.« less

Anatomy of biocalcarenitic units in the Plio-Pleistocene record of the Northern Apennines (Italy)

NASA Astrophysics Data System (ADS)

Cau, Simone; Roveri, Marco; Taviani, Marco

2017-04-01

The Castell'Arquato Basin (CAB) in the foothills of the thrust-belt Northern Apennines is a foreland basin infilled by Plio-Quaternary sediments and a reference area for Plio-Pleistocene biostratigraphy. The CAB exposes plurimetric biodetrital carbonate units at discrete temporal intervals. Such shell-rich units are at places lithified, turning into conspicuous biodetritral carbonate rocks (biocalcarenites) that display a cyclical stacking motif highlighted by the regular alternation with finer-grained marine deposits. The cyclical nature of thick biocalcarenites has been hypothesized to be orbitally-controlled by obliquity and/or precession cyclicity. Furthermore, biocalcarenite-mudstone couplets form distinct clusters governed by 100-400 ka eccentricity maxima starting from 3.1 Ma at the inception of the Northern Hemisphere glaciation. They correlate with sapropels cycles formed at times of maximum insolation (precession minima). The CAB calcarenites are poorly known with respect to their environmental genetic context what motivated a detailed paleoecological analysis to unravel at best their formative context. Five distinct biofacies arranged in stacking patterns are identified through two-way cluster analysis based on the macrofossil content. Our quantitative and qualitative results suggest that these polytaxic shell concentrations and their bracketing marine mudstones developed in middle shelf settings being sensitive to climatically-driven changes.
Molecular-orbital models for the catalytic activity and selectivity of coordinatively unsaturated platinum surfaces and complexes

NASA Astrophysics Data System (ADS)

Balazs, A. C.; Johnson, K. H.

1982-01-01

Electronic structures have been calculated for 5-, 6-, and 10-atom Pt clusters, as well as for a Pt(PH 3) 4 coordination complex, using the self-consistent-field X-alpha scattered-wave (SCF-Xα-SW) molecular-orbital technique. The 10-atom cluster models the local geometry of a flat, unreconstructed Pt(100) surface, while the 5- and 6-atom clusters show features of a stepped Pt surface. Pt(PH 3) 4 resembles the chemically similar homogeneous catalyst Pt(PPh 3) 4. Common to all these coordinatively unsaturated complexes are orbitals lying near or coinciding with the highest occupied molecular orbital ("Fermi level") which show pronounced d lobes pointing directly into the vacuum. Under the hypothesis that these molecular orbitals are mainly responsible for the chemical activities of the above species, one can account for the relative similarities and differences in catalytic activity and selectivity displayed by unreconstructed Pt(100) surfaces, stepped Pt surfaces or particles, and isolated Pt(PPh 3) 4 coordination complexes. The relevance of these findings to catalyst-support interactions is also discussed. Finally, relativistic corrections to the electronic structures are calculated and their implications on catalytic properties discussed.
Quantified Gamow shell model interaction for p s d -shell nuclei

NASA Astrophysics Data System (ADS)

Jaganathen, Y.; Betan, R. M. Id; Michel, N.; Nazarewicz, W.; Płoszajczak, M.

2017-11-01

Background: The structure of weakly bound and unbound nuclei close to particle drip lines is one of the major science drivers of nuclear physics. A comprehensive understanding of these systems goes beyond the traditional configuration interaction approach formulated in the Hilbert space of localized states (nuclear shell model) and requires an open quantum system description. The complex-energy Gamow shell model (GSM) provides such a framework as it is capable of describing resonant and nonresonant many-body states on equal footing. Purpose: To make reliable predictions, quality input is needed that allows for the full uncertainty quantification of theoretical results. In this study, we carry out the optimization of an effective GSM (one-body and two-body) interaction in the p s d f -shell-model space. The resulting interaction is expected to describe nuclei with 5 ≤A ≲12 at the p -s d -shell interface. Method: The one-body potential of the 4He core is modeled by a Woods-Saxon + spin-orbit + Coulomb potential, and the finite-range nucleon-nucleon interaction between the valence nucleons consists of central, spin-orbit, tensor, and Coulomb terms. The GSM is used to compute key fit observables. The χ2 optimization is performed using the Gauss-Newton algorithm augmented by the singular value decomposition technique. The resulting covariance matrix enables quantification of statistical errors within the linear regression approach. Results: The optimized one-body potential reproduces nucleon-4He scattering phase shifts up to an excitation energy of 20 MeV. The two-body interaction built on top of the optimized one-body field is adjusted to the bound and unbound ground-state binding energies and selected excited states of the helium, lithium, and beryllium isotopes up to A =9 . A very good agreement with experimental results was obtained for binding energies. First applications of the optimized interaction include predictions for two-nucleon correlation densities and excitation spectra of light nuclei with quantified uncertainties. Conclusion: The new interaction will enable comprehensive and fully quantified studies of structure and reactions aspects of nuclei from the p s d region of the nuclear chart.
Quantified Gamow shell model interaction for p s d -shell nuclei

DOE PAGES

Jaganathen, Y.; Betan, R. M. Id; Michel, N.; ...

2017-11-20

Background: The structure of weakly bound and unbound nuclei close to particle drip lines is one of the major science drivers of nuclear physics. A comprehensive understanding of these systems goes beyond the traditional configuration interaction approach formulated in the Hilbert space of localized states (nuclear shell model) and requires an open quantum system description. The complex-energy Gamow shell model (GSM) provides such a framework as it is capable of describing resonant and nonresonant many-body states on equal footing. Purpose: To make reliable predictions, quality input is needed that allows for the full uncertainty quantification of theoretical results. In thismore » study, we carry out the optimization of an effective GSM (one-body and two-body) interaction in the psdf-shell-model space. The resulting interaction is expected to describe nuclei with 5 ≤ A ≲ 12 at the p-sd-shell interface. Method: The one-body potential of the 4He core is modeled by a Woods-Saxon + spin-orbit + Coulomb potential, and the finite-range nucleon-nucleon interaction between the valence nucleons consists of central, spin-orbit, tensor, and Coulomb terms. The GSM is used to compute key fit observables. The χ 2 optimization is performed using the Gauss-Newton algorithm augmented by the singular value decomposition technique. The resulting covariance matrix enables quantification of statistical errors within the linear regression approach. Results: The optimized one-body potential reproduces nucleon- 4He scattering phase shifts up to an excitation energy of 20 MeV. The two-body interaction built on top of the optimized one-body field is adjusted to the bound and unbound ground-state binding energies and selected excited states of the helium, lithium, and beryllium isotopes up to A = 9 . A very good agreement with experimental results was obtained for binding energies. First applications of the optimized interaction include predictions for two-nucleon correlation densities and excitation spectra of light nuclei with quantified uncertainties. In conclusion: The new interaction will enable comprehensive and fully quantified studies of structure and reactions aspects of nuclei from the psd region of the nuclear chart.« less
Shells, orbit bifurcations, and symmetry restorations in Fermi systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Magner, A. G., E-mail: magner@kinr.kiev.ua; Koliesnik, M. V.; Arita, K.

The periodic-orbit theory based on the improved stationary-phase method within the phase-space path integral approach is presented for the semiclassical description of the nuclear shell structure, concerning themain topics of the fruitful activity ofV.G. Soloviev. We apply this theory to study bifurcations and symmetry breaking phenomena in a radial power-law potential which is close to the realistic Woods–Saxon one up to about the Fermi energy. Using the realistic parametrization of nuclear shapes we explain the origin of the double-humped fission barrier and the asymmetry in the fission isomer shapes by the bifurcations of periodic orbits. The semiclassical origin of themore » oblate–prolate shape asymmetry and tetrahedral shapes is also suggested within the improved periodic-orbit approach. The enhancement of shell structures at some surface diffuseness and deformation parameters of such shapes are explained by existence of the simple local bifurcations and new non-local bridge-orbit bifurcations in integrable and partially integrable Fermi-systems. We obtained good agreement between the semiclassical and quantum shell-structure components of the level density and energy for several surface diffuseness and deformation parameters of the potentials, including their symmetry breaking and bifurcation values.« less
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

NASA Astrophysics Data System (ADS)

Riplinger, Christoph; Pinski, Peter; Becker, Ute; Valeev, Edward F.; Neese, Frank

2016-01-01

Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate previous implementation.
Tidal radii and destruction rates of globular clusters in the Milky Way due to bulge-bar and disk shocking

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moreno, Edmundo; Pichardo, Bárbara; Velázquez, Héctor

2014-10-01

We calculate orbits, tidal radii, and bulge-bar and disk shocking destruction rates for 63 globular clusters in our Galaxy. Orbits are integrated in both an axisymmetric and a nonaxisymmetric Galactic potential that includes a bar and a three-dimensional model for the spiral arms. With the use of a Monte Carlo scheme, we consider in our simulations observational uncertainties in the kinematical data of the clusters. In the analysis of destruction rates due to the bulge-bar, we consider the rigorous treatment of using the real Galactic cluster orbit instead of the usual linear trajectory employed in previous studies. We compare resultsmore » in both treatments. We find that the theoretical tidal radius computed in the nonaxisymmetric Galactic potential compares better with the observed tidal radius than that obtained in the axisymmetric potential. In both Galactic potentials, bulge-shocking destruction rates computed with a linear trajectory of a cluster at its perigalacticons give a good approximation of the result obtained with the real trajectory of the cluster. Bulge-shocking destruction rates for clusters with perigalacticons in the inner Galactic region are smaller in the nonaxisymmetric potential than those in the axisymmetric potential. For the majority of clusters with high orbital eccentricities (e > 0.5), their total bulge+disk destruction rates are smaller in the nonaxisymmetric potential.« less
The Formation of Shell Galaxies Similar to NGC 7600 in the Cold Dark Matter Cosmogony

NASA Astrophysics Data System (ADS)

Cooper, Andrew P.; Martínez-Delgado, David; Helly, John; Frenk, Carlos; Cole, Shaun; Crawford, Ken; Zibetti, Stefano; Carballo-Bello, Julio A.; GaBany, R. Jay

2011-12-01

We present new deep observations of "shell" structures in the halo of the nearby elliptical galaxy NGC 7600, alongside a movie of galaxy formation in a cold dark matter (CDM) universe. The movie, based on an ab initio cosmological simulation, shows how continuous accretion of clumps of dark matter and stars creates a swath of diffuse circumgalactic structures. The disruption of a massive clump on a near-radial orbit creates a complex system of transient concentric shells which bare a striking resemblance to those of NGC 7600. With the aid of the simulation we interpret NGC 7600 in the context of the CDM model.
PyORBIT: A Python Shell For ORBIT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jean-Francois Ostiguy; Jeffrey Holmes

2003-07-01

ORBIT is code developed at SNS to simulate beam dynamics in accumulation rings and synchrotrons. The code is structured as a collection of external C++ modules for SuperCode, a high level interpreter shell developed at LLNL in the early 1990s. SuperCode is no longer actively supported and there has for some time been interest in replacing it by a modern scripting language, while preserving the feel of the original ORBIT program. In this paper, we describe a new version of ORBIT where the role of SuperCode is assumed by Python, a free, well-documented and widely supported object-oriented scripting language. Wemore » also compare PyORBIT to ORBIT from the standpoint of features, performance and future expandability.« less
Structure and decays of nuclear three-body systems: The Gamow coupled-channel method in Jacobi coordinates

NASA Astrophysics Data System (ADS)

Wang, S. M.; Michel, N.; Nazarewicz, W.; Xu, F. R.

2017-10-01

Background: Weakly bound and unbound nuclear states appearing around particle thresholds are prototypical open quantum systems. Theories of such states must take into account configuration mixing effects in the presence of strong coupling to the particle continuum space. Purpose: To describe structure and decays of three-body systems, we developed a Gamow coupled-channel (GCC) approach in Jacobi coordinates by employing the complex-momentum formalism. We benchmarked the complex-energy Gamow shell model (GSM) against the new framework. Methods: The GCC formalism is expressed in Jacobi coordinates, so that the center-of-mass motion is automatically eliminated. To solve the coupled-channel equations, we use hyperspherical harmonics to describe the angular wave functions while the radial wave functions are expanded in the Berggren ensemble, which includes bound, scattering, and Gamow states. Results: We show that the GCC method is both accurate and robust. Its results for energies, decay widths, and nucleon-nucleon angular correlations are in good agreement with the GSM results. Conclusions: We have demonstrated that a three-body GSM formalism explicitly constructed in the cluster-orbital shell model coordinates provides results similar to those with a GCC framework expressed in Jacobi coordinates, provided that a large configuration space is employed. Our calculations for A =6 systems and 26O show that nucleon-nucleon angular correlations are sensitive to the valence-neutron interaction. The new GCC technique has many attractive features when applied to bound and unbound states of three-body systems: it is precise, is efficient, and can be extended by introducing a microscopic model of the core.
A Novel Approach to Constrain the Mass Ratio of Minor Mergers in Elliptical Galaxies: Application to NGC 4889, the Brightest Cluster Galaxy in Coma

NASA Astrophysics Data System (ADS)

Gu, Meng; Ho, Luis C.; Peng, Chien Y.; Huang, Song

2013-08-01

Minor mergers are thought to be important for the buildup and structural evolution of massive elliptical galaxies. In this work, we report the discovery of a system of four shell features in NGC 4889, one of the brightest members of the Coma cluster, using optical images taken with the Hubble Space Telescope and the Sloan Digital Sky Survey. The shells are well aligned with the major axis of the host and are likely to have been formed by the accretion of a small satellite galaxy. We have performed a detailed two-dimensional photometric decomposition of NGC 4889 and of the many overlapping nearby galaxies in its vicinity. This comprehensive model allows us not only to firmly detect the low-surface brightness shells, but, crucially, also to accurately measure their luminosities and colors. The shells are bluer than the underlying stars at the same radius in the main galaxy. We make use of the colors of the shells and the color-magnitude relation of the Coma cluster to infer the luminosity (or mass) of the progenitor galaxy. The shells in NGC 4889 appear to have been produced by the minor merger of a moderate-luminosity (MI ≈ -18.7 mag) disk (S0 or spiral) galaxy with a luminosity (mass) ratio of ~90:1 with respect to the primary galaxy. The novel methodology presented in this work can be exploited to decode the fossil record imprinted in the photometric substructure of other nearby early-type galaxies. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained from the Data Archive at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy (AURA), Inc., under NASA contract NAS5-26555.
Magnetically Recoverable Pd/Fe 3O 4 Core-Shell Nanowire Clusters with Increased Hydrogenation Activity

DOE PAGES

Watt, John; Kotula, Paul G.; Huber, Dale L.

2017-02-06

Core-shell nanostructures are promising candidates for the next generation of catalysts due to synergistic effects which can arise from having two active species in close contact, leading to increased activity. Likewise, catalysts displaying added functionality, such as a magnetic response, can increase their scientific and industrial potential. Here, we synthesize Pd/Fe 3O 4 core-shell nanowire clusters and apply them as hydrogenation catalysts for an industrially important hydrogenation reaction; the conversion of acetophenone to 1-phenylethanol. During synthesis, the palladium nanowires self-assemble into clusters which act as a high surface area framework for the growth of a magnetic iron oxide shell. Wemore » demonstrate excellent catalytic activity due to the presence of palladium while the strong magnetic properties provided by the iron oxide shell enable facile catalyst recovery.« less
Mirror energy difference and the structure of loosely bound proton-rich nuclei around A =20

NASA Astrophysics Data System (ADS)

Yuan, Cenxi; Qi, Chong; Xu, Furong; Suzuki, Toshio; Otsuka, Takaharu

2014-04-01

The properties of loosely bound proton-rich nuclei around A =20 are investigated within the framework of the nuclear shell model. In these nuclei, the strength of the effective interactions involving the loosely bound proton s1/2 orbit is significantly reduced in comparison with that of those in their mirror nuclei. We evaluate the reduction of the effective interaction by calculating the monopole-based-universal interaction (VMU) in the Woods-Saxon basis. The shell-model Hamiltonian in the sd shell, such as USD, can thus be modified to reproduce the binding energies and energy levels of the weakly bound proton-rich nuclei around A =20. The effect of the reduction of the effective interaction on the structure and decay properties of these nuclei is also discussed.
Star Streams and the Assembly History of the Galaxy

NASA Astrophysics Data System (ADS)

Carlberg, Raymond G.

2017-03-01

Thin halo star streams originate from the evaporation of globular clusters and therefore provide information about the early epoch globular cluster population. The observed tidal tails from halo globular clusters in the Milky Way are much shorter than expected from a star cluster orbiting for 10 Gyr. The discrepancy is likely the result of the assumptions that nearly nonevolving clusters have been orbiting in a nonevolving galactic halo for a Hubble time. As a first step toward more realistic stream histories, a toy model that combines an idealized merger model with a simplified model of the internal collisional relaxation of individual star clusters is developed. On average, the resulting stream velocity dispersion increases with distance, causing the density of the stream to decline with distance. The accretion time sets an upper limit to the length of the readily visible stream, with the internal evolution of the cluster usually playing the dominant role in limiting the sky visibility of the older parts of streams. Nevertheless, the high surface density segment of the stellar streams created from the evaporation of the more massive globular clusters should all be visible in low-obscuration parts of the sky if closer than about 30 kpc. The Pan-STARRS1 halo volume is used to compare the numbers of halo streams and globular clusters.
HF in clusters of molecular hydrogen. I. Size evolution of quantum solvation by parahydrogen molecules.

PubMed

Jiang, Hao; Bacić, Zlatko

2005-06-22

We present a theoretical study of the quantum solvation of the HF molecule by a small number of parahydrogen molecules, having n = 1-13 solvent particles. The minimum-energy cluster structures determined for n = 1-12 have all of the H(2) molecules in the first solvent shell. The first solvent shell closes at n = 12 and its geometry is icosahedral, with the HF molecule at the center. The quantum-mechanical ground-state properties of the clusters are calculated exactly using the diffusion Monte Carlo method. The zero-point energy of (p-H(2))(n)HF clusters is unusually large, amounting to 86% of the potential well depth for n > 7. The radial probability distribution functions (PDFs) confirm that the first solvent shell is complete for n = 12, and that the 13th p-H(2) molecule begins to fill the second solvent shell. The p-H(2) molecules execute large-amplitude motions and are highly mobile, making the solvent cage exceptionally fluxional. The anisotropy of the solvent, very pronounced for small clusters, decreases rapidly with increasing n, so that for n approximately 8-9 the solvent environment is practically isotropic. The analysis of the pair angular PDF reveals that for a given n, the parahydrogen solvent density around the HF is modulated in a pattern which clearly reflects the lowest-energy cluster configuration. The rigidity of the solvent clusters displays an interesting size dependence, increasing from n = 6 to 9, becoming floppier for n = 10, and increasing again up to n = 12, as the solvent shell is filled. The rigidity of the solvent cage appears to reach its maximum for n = 12, the point at which the first solvent shell is closed.
Studies of the evolution of the x ray emission of clusters of galaxies

NASA Technical Reports Server (NTRS)

Henry, J. Patrick

1990-01-01

The x ray luminosity function of clusters of galaxies was determined at different cosmic epoches using data from the Einstein Observatory Extended Medium Survey. The sample consisted of 67 x ray selected clusters that were grouped into three redshift shells. Evolution was detected in the x ray properties of clusters. The present volume density of high luminosity clusters was found to be greater than it was in the past. This result is the first convincing evidence for evolution in the x ray properties of clusters. Investigations into the constraints provided by these data on various Cold Dark Matter models are underway.
The rotation and fracture history of Europa from modeling of tidal-tectonic processes

NASA Astrophysics Data System (ADS)

Rhoden, Alyssa Rose

Europa's surface displays a complex history of tectonic activity, much of which has been linked to tidal stress caused by Europa's eccentric orbit and possibly non-synchronous rotation of the ice shell. Cycloids are arcuate features thought to have formed in response to tidal normal stress while strike-slip motion along preexisting faults has been attributed to tidal shear stress. Tectonic features thus provide constraints on the rotational parameters that govern tidal stress, and can help us develop an understanding of the tidal-tectonic processes operating on ice covered ocean moons. In the first part of this work (Chapter 3), I test tidal models that include obliquity, fast precession, stress due to non-synchronous rotation (NSR), and physical libration by comparing how well each model reproduces observed cycloids. To do this, I have designed and implemented an automated parameter-searching algorithm that relies on a quantitative measure of fit quality to identify the best fits to observed cycloids. I apply statistical techniques to determine the tidal model best supported by the data and constrain the values of Europa's rotational parameters. Cycloids indicate a time-varying obliquity of about 1° and a physical libration in phase with the eccentricity libration, with amplitude >1°. To obtain good fits, cycloids must be translated in longitude, which implies non-synchronous rotation of the icy shell. However, stress from NSR is not well-supported, indicating that the rotation rate is slow enough that these stresses relax. I build upon the results of cycloid modeling in the second section by applying calculations of tidal stress that include obliquity to the formation of strike-slip faults. I predict the slip directions of faults with the standard formation model---tidal walking (Chapter 5)---and with a new mechanical model I have developed, called shell tectonics (Chapter 6). The shell tectonics model incorporates linear elasticity to determine slip and stress release on faults and uses a Coulomb failure criterion. Both of these models can be used to predict the direction of net displacement along faults. Until now, the tidal walking model has been the only model that reproduces the observed global pattern of strike-slip displacement; the shell tectonics model incorporates a more physical treatment of fault mechanics and reproduces this global pattern. Both models fit the regional patterns of observed strike-slip faults better when a small obliquity is incorporated into calculations of tidal stresses. Shell tectonics is also distinct from tidal walking in that it calculates the relative growth rates of displacements in addition to net slip direction. Examining these growth rates, I find that certain azimuths and locations develop offsets more quickly than others. Because faults with larger offsets are easier to identify, this may explain why observed faults cluster in azimuth in many regions. The growth rates also allow for a more sophisticated statistical comparison between the predictions and observations. Although the slip directions of >75% of faults are correctly predicted using shell tectonics and 1° of obliquity, a portion of these faults could be fit equally well with a random model. Examining these faults in more detail has revealed a region of Europa in which strike-slip faults likely formed through local extensional and compressional deformation rather than as a result of tidal shear stress. This approach enables a better understanding of the tectonic record, which has implications on Europa's rotation history.
Molecular-orbital model for metal-sapphire interfacial strength

NASA Technical Reports Server (NTRS)

Johnson, K. H.; Pepper, S. V.

1982-01-01

Self-consistent-field X-Alpha scattered-wave cluster molecular-orbital models have been constructed for transition and noble metals (Fe, Ni, Cu, and Ag) in contact with a sapphire (Al2O3) surface. It is found that a chemical bond is established between the metal d-orbital electrons and the nonbonding 2p-orbital electrons of the oxygen anions on the Al2O3 surface. An increasing number of occupied metal-sapphire antibonding molecular orbitals explains qualitatively the observed decrease of contact shear strength through the series Fe, Ni, Cu, and Ag.
Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis.

PubMed

Mooßen, Oliver; Dolg, Michael

2016-06-09

The geometric and electronic structure of the recently experimentally studied molecules ZCeF2 (Z = CH2, O) was investigated by density functional theory (DFT) and wave function-based ab initio methods. Special attention was paid to the Ce-Z metal-ligand bonding, especially to the nature of the interaction between the Ce 4f and the Z 2p orbitals and the possible multiconfigurational character arising from it, as well as to the assignment of an oxidation state of Ce reflecting the electronic structure. Complete active space self-consistent field (CASSCF) calculations were performed, followed by orbital rotations in the active orbital space. The methylene compound CH2CeF2 has an open-shell singlet ground state, which is characterized by a two-configurational wave function in the basis of the strongly mixed natural CASSCF orbitals. The system can also be described in a very compact way by the dominant Ce 4f(1) C 2p(1) configuration, if nearly pure Ce 4f and C 2p orbitals are used. In the basis of these localized orbitals, the molecule is almost monoconfigurational and should be best described as a Ce(III) system. The singlet ground state of the oxygen OCeF2 complex is of closed-shell character when a monoconfigurational wave function with very strongly mixed Ce 4f and O 2p CASSCF natural orbitals is used for the description. The transformation to orbitals localized on the cerium and oxygen atoms leads to a multiconfigurational wave function and reveals characteristics of a mixed valent Ce(IV)/Ce(III) compound. Additionally, the interactions of the localized active orbitals were analyzed by evaluating the expectation values of the charge fluctuation operator and the local spin operator. The Ce 4f and C 2p orbital interaction of the CH2CeF2 compound is weakly covalent and resembles the interaction of the H 1s orbitals in a stretched hydrogen dimer. In contrast, the interaction of the localized active orbitals for OCeF2 shows ionic character. Calculated vibrational Ce-C and Ce-O stretching frequencies at the DFT, CASSCF, second-order Rayleigh-Schrödinger perturbation theory (RS2C), multireference configuration interaction (MRCI), as well as single, doubles, and perturbative triples coupled cluster (CCSD(T)) level are reported and compared to experimental infrared absorption data in a Ne and Ar matrix.
Landscape of α preformation probability for even-even nuclei in medium mass region

NASA Astrophysics Data System (ADS)

Qian, Yibin; Ren, Zhongzhou

2018-03-01

The behavior of α cluster preformation probability, in α decay, is a rich source of the structural information, such as the clustering, pairing, and shell evolution in heavy nuclei. Meanwhile, the experimental α decay data have been very recently compiled in the newest table NUBASE2016. Through a least square fit to the available experimental data of nuclear charge radii plus the neutron skin thickness, we obtain a new set of parameters for the two-parameter Fermi nucleon density distributions in target nuclei. Subsequently, we make use of these refreshed inputs, involved in the density-dependent cluster model, to extract α preformation factor ({P}α ) for a large range of medium α emitters with N < 126 from the newest data table. Besides checking the supposed smooth pattern of P α in the open-shell region, the special attention has been paid to those exotic α-decaying nuclei around the Z = 50 and N = 82 shell closures. Moreover, the correlation between the α preformation factor and the microscopic correction of nuclear mass, corresponding to the effect of shell and pairing plus deformation, is in particular investigated, to pursue the valuable knowledge of the P α pattern over the nuclide chart. The feature of α preformation factor along with the neutron-proton asymmetry is then detected and discussed to some extent.

X-ray and Neutron Scattering Study of the Formation of Core–Shell-Type Polyoxometalates

DOE PAGES

Yin, Panchao; Wu, Bin; Mamontov, Eugene; ...

2016-02-05

A typical type of core-shell polyoxometalates can be obtained through the Keggin-type polyoxometalate-templated growth of a layer of spherical shell structure of {Mo 72Fe 30}. Small angle X-ray scattering is used to study the structural features and stability of the core-shell structures in aqueous solutions. Time-resolved small angle X-ray scattering is applied to monitor the synthetic reactions and a three-stage formation mechanism is proposed to describe the synthesis of the core-shell polyoxometalates based on the monitoring results. Quasi-elastic and inelastic neutron scattering are used to probe the dynamics of water molecules in the core-shell structures and two different types ofmore » water molecules, the confined and structured water, are observed. These water molecules play an important role in bridging core and shell structures and stabilizing the cluster structures. A typical type of core shell polyoxometalates can be obtained through the Keggin-type polyoxometalate-templated growth of a layer of spherical shell structure of {Mo 72Fe 30}. Small-angle X-ray scattering is used to study the structural features and stability of the core shell structures in aqueous solutions. Time-resolved small-angle X-ray scattering is applied to monitor the synthetic reactions, and a three-stage formation mechanism is proposed to describe the synthesis of the core shell polyoxometalates based on the monitoring results. New protocols have been developed by fitting the X-ray data with custom physical models, which provide more convincing, objective, and completed data interpretation. Quasi-elastic and inelastic neutron scattering are used to probe the dynamics of water molecules in the core shell structures, and two different types of water molecules, the confined and structured water, are observed. These water molecules play an important role in bridging core and shell structures and stabilizing the cluster structures.« less
Enceladus Plume Activity Consistent with Eruptions from Sources within a Thin Shell

NASA Astrophysics Data System (ADS)

Hurford, Terry; Spitale, Joseph N.; Rhoden, Alyssa R.; Henning, Wade

2017-10-01

Enceladus is a small (radius 250 km) moon that orbits Saturn between the moons Mimas and Tethys with a period of 1.37 days. A 2:1 mean motion resonance with the moon Dione, which orbits just beyond Tethys, excites its orbital eccentricity to the observed value of 0.0047, which in turn produces periodic tidal stress on the surface.In 2005, Cassini detected the eruption of material from warm regions, which correlated with the large Tiger Stripe fractures near the south pole of Enceladus. A 2007 analysis of tidal stress postulated that the eruptive activity might be linked to tidal tension across these fractures and predicted that activity should vary on the orbital timescale such that greatest activity should be observed near apocenter (Hurford et al., 2007). In 2013, results from analysis of Cassini’s Visual and Infrared Map- ping Spectrometer (VIMS) data detected variability of the erupting material in the orbital cycle and qualitatively confirmed the predictions of variable activity from 2007 (Hedman et al., 2013; Hurford et al. 2007).Since then, work has been done to refine models for tidal control of plume activity. Nimmo et al. (2014) found that the plume activity could track the fraction of fractures under tension, but required a ~5 hr lag in Enceladus’ tidal response. This lag seemed plausible in a 24km ice shell. Behounkova et al. (2105) confirmed this result with a slightly improved model that linked tidal activity to normalize average tensile stress on the fracture.In this work, we illustrate how reservoir depth combines with a lag in tidal response to mimic larger delays in tidal activity. Taking into account the depth of the volatile reservoir, we find that the response of Enceladus to tidal deformation needs only be ~3 hrs and is more consistent with eruptions from a thin ice shell (≤10 km). This result is more consistent with recent revisions in ice shell thickness (Iess et al., 2014; Thomas et al., 2016).Hurford et al., 2007, Nature 447, 292-294. Hedman et al, 2013, Nature 500, 182-184. Nimmo et al, 2014, The Astronomical Journal 148. Behounkova et al., 2015, Nature Geoscience 8, 601-604. Iess et al., 2014, Science 344, 78-80. Thomas et al., 2016, Icarus 264, 37-47.
Ram Pressure Stripping of Galaxy JO201

NASA Astrophysics Data System (ADS)

Zhong, Greta; Tonnesen, Stephanie; Jaffé, Yara; Bellhouse, Callum; Bianca Poggianti

2017-01-01

Despite the discovery of the morphology-density relation more than 30 years ago, the process driving the evolution of spiral galaxies into S0s in clusters is still widely debated. Ram pressure stripping--the removal of a galaxy's interstellar medium by the pressure of the intracluster medium through which it orbits--may help explain galactic evolution and quenching in clusters. MUSE (Multi Unit Spectroscopic Explorer) observational data of galaxy JO201 in cluster Abell 85 reveal it to be a jellyfish galaxy--one with an H-alpha emitting gas tail on only one side. We model the possible orbits for this galaxy, constrained by the cluster mass profile, line of sight velocity, and projected distance from the cluster center. Using Enzo, an adaptive mesh refinement hydrodynamics code, we simulate effects of ram pressure on this galaxy for a range of possible orbits. We present comparisons of both the morphology and velocity structure of our simulated galaxy to the observations of H-alpha emission.
Proxy-SU(3) symmetry in heavy deformed nuclei

NASA Astrophysics Data System (ADS)

Bonatsos, Dennis; Assimakis, I. E.; Minkov, N.; Martinou, Andriana; Cakirli, R. B.; Casten, R. F.; Blaum, K.

2017-06-01

Background: Microscopic calculations of heavy nuclei face considerable difficulties due to the sizes of the matrices that need to be solved. Various approximation schemes have been invoked, for example by truncating the spaces, imposing seniority limits, or appealing to various symmetry schemes such as pseudo-SU(3). This paper proposes a new symmetry scheme also based on SU(3). This proxy-SU(3) can be applied to well-deformed nuclei, is simple to use, and can yield analytic predictions. Purpose: To present the new scheme and its microscopic motivation, and to test it using a Nilsson model calculation with the original shell model orbits and with the new proxy set. Method: We invoke an approximate, analytic, treatment of the Nilsson model, that allows the above vetting and yet is also transparent in understanding the approximations involved in the new proxy-SU(3). Results: It is found that the new scheme yields a Nilsson diagram for well-deformed nuclei that is very close to the original Nilsson diagram. The specific levels of approximation in the new scheme are also shown, for each major shell. Conclusions: The new proxy-SU(3) scheme is a good approximation to the full set of orbits in a major shell. Being able to replace a complex shell model calculation with a symmetry-based description now opens up the possibility to predict many properties of nuclei analytically and often in a parameter-free way. The new scheme works best for heavier nuclei, precisely where full microscopic calculations are most challenged. Some cases in which the new scheme can be used, often analytically, to make specific predictions, are shown in a subsequent paper.
Shell effect on the electron and hole reorganization energy of core-shell II-VI nanoclusters

NASA Astrophysics Data System (ADS)

Cui, Xianhui; Wang, Xinqin; Yang, Fang; Cui, Yingqi; Yang, Mingli

2017-09-01

Density functional theory calculations were performed to study the effect of shell encapsulation on the geometrical and electronic properties of pure and hybrid core-shell CdSe nanoclusters. The CdSe cores are distorted by the shells, and the shells exhibit distinct surface activity from the cores, which leads to remarkable changes in their electron transition behaviors. Although the electron and hole reorganization energies, which are related to the formation and recombination of electron-hole pairs, vary in a complicated way, their itemized contributions, potentials of electron extraction, ionization and affinity, and hole extraction (HEP), are dependent on the cluster size, shell composition and/or solvent. Our calculations suggest that the behaviors of charge carriers, free electrons and holes, in the semiconductor core-shell nanoclusters can be modulated by selecting appropriate cluster size and controlling the chemical composition of the shells.
A low-cost approach to electronic excitation energies based on the driven similarity renormalization group

NASA Astrophysics Data System (ADS)

Li, Chenyang; Verma, Prakash; Hannon, Kevin P.; Evangelista, Francesco A.

2017-08-01

We propose an economical state-specific approach to evaluate electronic excitation energies based on the driven similarity renormalization group truncated to second order (DSRG-PT2). Starting from a closed-shell Hartree-Fock wave function, a model space is constructed that includes all single or single and double excitations within a given set of active orbitals. The resulting VCIS-DSRG-PT2 and VCISD-DSRG-PT2 methods are introduced and benchmarked on a set of 28 organic molecules [M. Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. Taking CC3 results as reference values, mean absolute deviations of 0.32 and 0.22 eV are observed for VCIS-DSRG-PT2 and VCISD-DSRG-PT2 excitation energies, respectively. Overall, VCIS-DSRG-PT2 yields results with accuracy comparable to those from time-dependent density functional theory using the B3LYP functional, while VCISD-DSRG-PT2 gives excitation energies comparable to those from equation-of-motion coupled cluster with singles and doubles.
Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Datta, Dipayan, E-mail: datta.dipayan@gmail.com; Gauss, Jürgen, E-mail: gauss@uni-mainz.de

We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating themore » analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.« less
Satellite quenching time-scales in clusters from projected phase space measurements matched to simulated orbits

NASA Astrophysics Data System (ADS)

Oman, Kyle A.; Hudson, Michael J.

2016-12-01

We measure the star formation quenching efficiency and time-scale in cluster environments. Our method uses N-body simulations to estimate the probability distribution of possible orbits for a sample of observed Sloan Digital Sky Survey galaxies in and around clusters based on their position and velocity offsets from their host cluster. We study the relationship between their star formation rates and their likely orbital histories via a simple model in which star formation is quenched once a delay time after infall has elapsed. Our orbit library method is designed to isolate the environmental effect on the star formation rate due to a galaxy's present-day host cluster from `pre-processing' in previous group hosts. We find that quenching of satellite galaxies of all stellar masses in our sample (109-10^{11.5}M_{⊙}) by massive (> 10^{13} M_{⊙}) clusters is essentially 100 per cent efficient. Our fits show that all galaxies quench on their first infall, approximately at or within a Gyr of their first pericentric passage. There is little variation in the onset of quenching from galaxy-to-galaxy: the spread in this time is at most ˜2 Gyr at fixed M*. Higher mass satellites quench earlier, with very little dependence on host cluster mass in the range probed by our sample.
β -decay scheme of 140Te to I 140 : Suppression of Gamow-Teller transitions between the neutron h9 /2 and proton h11 /2 partner orbitals

NASA Astrophysics Data System (ADS)

Moon, B.; Moon, C.-B.; Odahara, A.; Lozeva, R.; Söderström, P.-A.; Browne, F.; Yuan, C.; Yagi, A.; Hong, B.; Jung, H. S.; Lee, P.; Lee, C. S.; Nishimura, S.; Doornenbal, P.; Lorusso, G.; Sumikama, T.; Watanabe, H.; Kojouharov, I.; Isobe, T.; Baba, H.; Sakurai, H.; Daido, R.; Fang, Y.; Nishibata, H.; Patel, Z.; Rice, S.; Sinclair, L.; Wu, J.; Xu, Z. Y.; Yokoyama, R.; Kubo, T.; Inabe, N.; Suzuki, H.; Fukuda, N.; Kameda, D.; Takeda, H.; Ahn, D. S.; Shimizu, Y.; Murai, D.; Bello Garrote, F. L.; Daugas, J. M.; Didierjean, F.; Ideguchi, E.; Ishigaki, T.; Morimoto, S.; Niikura, M.; Nishizuka, I.; Komatsubara, T.; Kwon, Y. K.; Tshoo, K.

2017-07-01

We report for the first time the β -decay scheme of 140Te (Z =52 ) to 140I (Z =53 ), with a specific focus on the Gamow-Teller strength along N =87 isotones. These results were obtained in an experiment performed at the Radioactive Ion Beam Factory (RIBF), RIKEN, where the parent nuclide, 140Te, was produced through the in-flight fission of a 238U beam at 345 MeV per nucleon impinging on a 9Be target. Based on data from the high-efficiency γ -ray spectrometer, EUROBALL-RIKEN Cluster Array (EURICA), we constructed a decay scheme of 140I. The half-life of 140Te has been determined to be 350(5) ms. A level at 926 keV has been assigned as a (1+) state based on the logf t value of 4.89(6). This (1+) state, commonly observed in odd-odd nuclei, can be interpreted in terms of the π h11 /2ν h9 /2 configuration formed by the Gamow-Teller transition between a neutron in the h9 /2 orbital and a proton in the h11 /2 orbital. We observe a sharp contrast to this type of β -decay branching to the lower-lying 1+ states between 140I and 136I, where we see a large reduction as the number of neutrons increases. This is in contrast to the prediction by large-scale shell model calculations. To investigate this type of the suppression, results of the Nilsson model calculations will be discussed. Along the isotones with N =87 , we discuss a characteristic feature of the Gamow-Teller distributions at 1+ states with respect to the isospin difference.
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

NASA Astrophysics Data System (ADS)

Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; Behn, Andrew; Deng, Jia; Feng, Xintian; Ghosh, Debashree; Goldey, Matthew; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Khaliullin, Rustam Z.; Kuś, Tomasz; Landau, Arie; Liu, Jie; Proynov, Emil I.; Rhee, Young Min; Richard, Ryan M.; Rohrdanz, Mary A.; Steele, Ryan P.; Sundstrom, Eric J.; Woodcock, H. Lee, III; Zimmerman, Paul M.; Zuev, Dmitry; Albrecht, Ben; Alguire, Ethan; Austin, Brian; Beran, Gregory J. O.; Bernard, Yves A.; Berquist, Eric; Brandhorst, Kai; Bravaya, Ksenia B.; Brown, Shawn T.; Casanova, David; Chang, Chun-Min; Chen, Yunqing; Chien, Siu Hung; Closser, Kristina D.; Crittenden, Deborah L.; Diedenhofen, Michael; DiStasio, Robert A., Jr.; Do, Hainam; Dutoi, Anthony D.; Edgar, Richard G.; Fatehi, Shervin; Fusti-Molnar, Laszlo; Ghysels, An; Golubeva-Zadorozhnaya, Anna; Gomes, Joseph; Hanson-Heine, Magnus W. D.; Harbach, Philipp H. P.; Hauser, Andreas W.; Hohenstein, Edward G.; Holden, Zachary C.; Jagau, Thomas-C.; Ji, Hyunjun; Kaduk, Benjamin; Khistyaev, Kirill; Kim, Jaehoon; Kim, Jihan; King, Rollin A.; Klunzinger, Phil; Kosenkov, Dmytro; Kowalczyk, Tim; Krauter, Caroline M.; Lao, Ka Un; Laurent, Adèle D.; Lawler, Keith V.; Levchenko, Sergey V.; Lin, Ching Yeh; Liu, Fenglai; Livshits, Ester; Lochan, Rohini C.; Luenser, Arne; Manohar, Prashant; Manzer, Samuel F.; Mao, Shan-Ping; Mardirossian, Narbe; Marenich, Aleksandr V.; Maurer, Simon A.; Mayhall, Nicholas J.; Neuscamman, Eric; Oana, C. Melania; Olivares-Amaya, Roberto; O'Neill, Darragh P.; Parkhill, John A.; Perrine, Trilisa M.; Peverati, Roberto; Prociuk, Alexander; Rehn, Dirk R.; Rosta, Edina; Russ, Nicholas J.; Sharada, Shaama M.; Sharma, Sandeep; Small, David W.; Sodt, Alexander; Stein, Tamar; Stück, David; Su, Yu-Chuan; Thom, Alex J. W.; Tsuchimochi, Takashi; Vanovschi, Vitalii; Vogt, Leslie; Vydrov, Oleg; Wang, Tao; Watson, Mark A.; Wenzel, Jan; White, Alec; Williams, Christopher F.; Yang, Jun; Yeganeh, Sina; Yost, Shane R.; You, Zhi-Qiang; Zhang, Igor Ying; Zhang, Xing; Zhao, Yan; Brooks, Bernard R.; Chan, Garnet K. L.; Chipman, Daniel M.; Cramer, Christopher J.; Goddard, William A., III; Gordon, Mark S.; Hehre, Warren J.; Klamt, Andreas; Schaefer, Henry F., III; Schmidt, Michael W.; Sherrill, C. David; Truhlar, Donald G.; Warshel, Arieh; Xu, Xin; Aspuru-Guzik, Alán; Baer, Roi; Bell, Alexis T.; Besley, Nicholas A.; Chai, Jeng-Da; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Gwaltney, Steven R.; Hsu, Chao-Ping; Jung, Yousung; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Ochsenfeld, Christian; Rassolov, Vitaly A.; Slipchenko, Lyudmila V.; Subotnik, Joseph E.; Van Voorhis, Troy; Herbert, John M.; Krylov, Anna I.; Gill, Peter M. W.; Head-Gordon, Martin

2015-01-01

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.
Navigation of a Satellite Cluster with Realistic Dynamics

DTIC Science & Technology

1991-12-01

20 2.2.1 Dynamics ( Clohessy - Wiltshire Equations) ............ 21 2.2.2 Iterated, Extended Kalman Filter.................26 iv I1l...8 Figure 4. Point mass and Clohessy - Wiltshire orbits (10 orbits) .......... 16 Figure 5. Real dynamics and Clohessy - Wiltshire orbits (10...filter ..... 31 Figure 8. Comparison of the Clohessy - Wiltshire and truth model solutions
CdSe/AsS core-shell quantum dots: preparation and two-photon fluorescence.

PubMed

Wang, Junzhong; Lin, Ming; Yan, Yongli; Wang, Zhe; Ho, Paul C; Loh, Kian Ping

2009-08-19

Arsenic(II) sulfide (AsS)-coated CdSe core-shell nanocrystals can be prepared by a cluster-complex deposition approach under mild conditions. At 60 degrees C, growth of an AsS shell onto a CdSe nanocrystal can be realized through the crystallization of a cluster complex of AsS/butylamine in a mixed solvent of isopropanol/chloroform. The new, type I core-shell nanocrystal exhibits markedly enhanced one-photon fluorescence as well two-photon upconversion fluorescence. The nanocrystals can be used for infrared-excited upconversion cellular labeling.
Structures of small Pd Pt bimetallic clusters by Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Cheng, Daojian; Huang, Shiping; Wang, Wenchuan

2006-11-01

Segregation phenomena of Pd-Pt bimetallic clusters with icosahedral and decahedral structures are investigated by using Monte Carlo method based on the second-moment approximation of the tight-binding (TB-SMA) potentials. The simulation results indicate that the Pd atoms generally lie on the surface of the smaller clusters. The three-shell onion-like structures are observed in 55-atom Pd-Pt bimetallic clusters, in which a single Pd atom is located in the center, and the Pt atoms are in the middle shell, while the Pd atoms are enriched on the surface. With the increase of Pd mole fraction in 55-atom Pd-Pt bimetallic clusters, the Pd atoms occupy the vertices of clusters first, then edge and center sites, and finally the interior shell. It is noticed that some decahedral structures can be transformed into the icosahedron-like structure at 300 and 500 K. Comparisons are made with previous experiments and theoretical studies of Pd-Pt bimetallic clusters.
Galactic wind shells and high redshift radio galaxies. On the nature of associated absorbers

NASA Astrophysics Data System (ADS)

Krause, M.

2005-06-01

A jet is simulated on the background of a galactic wind headed by a radiative bow shock. The wind shell, which is due to the radiative bow shock, is effectively destroyed by the impact of the jet cocoon, thanks to Rayleigh-Taylor instabilities. Associated strong HI absorption, and possibly also molecular emission, in high redshift radio galaxies which is observed preferentially in the smaller ones may be explained by that model, which is an improvement of an earlier radiative bow shock model. The model requires temperatures of ≈106 K in the proto-clusters hosting these objects, and may be tested by high resolution spectroscopy of the Lyα line. The simulations show that - before destruction - the jet cocoon fills the wind shell entirely for a considerable time with intact absorption system. Therefore, radio imaging of sources smaller than the critical size should reveal the round central bubbles, if the model is correct.
Is the Eagle Nebula powered by a hidden supernova remnant ?

NASA Astrophysics Data System (ADS)

Boulanger, Francois

2008-10-01

Spitzer observations of the Eagle nebula (M16) reveal the presence of a large (8 pc diameter) shell of dust heated to anomalously high temperatures. Modeling of dust excitation shows that the shell emission cannot be powered by the cluster UV radiation but that it can be accounted for by collisionally heated dust in a young (a few 1000 yrs) supernova remnant. We have re-analyzed deep Chandra observations that show diffuse emission consistent with this hypothesis, but also with galactic ridge emission. We propose a 50 ksec XMM observation to probe the spatial extent of the diffuse X-ray emission beyond the Spitzer shell. Absence of emission outside of this shell will strongly support the supernova remnant interpretation
Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides

NASA Astrophysics Data System (ADS)

Bagus, Paul S.; Nelin, Connie J.; Ilton, Eugene S.

2013-12-01

A rigorous study is presented of the physical processes related to X-Ray photoelectron spectroscopy, XPS, in the 4f level of U oxides, which, as well as being of physical interest in themselves, are representative of XPS in heavy metal oxides. In particular, we present compelling evidence for a new view of the screening of core-holes that extends prior understandings. Our analysis of the screening focuses on the covalent mixing of high lying U and O orbitals as opposed to the, more common, use of orbitals that are nominally pure U or pure O. It is shown that this covalent mixing is quite different for the initial and final, core-hole, configurations and that this difference is directly related to the XPS satellite intensity. Furthermore, we show that the high-lying U d orbitals as well as the U(5f) orbital may both contribute to the core-hole screening, in contrast with previous work that has only considered screening through the U(5f) shell. The role of modifying the U-O interaction by changing the U-O distance has been investigated and an unexpected correlation between U-O distance and XPS satellite intensity has been discovered. The role of flourite and octahedral crystal structures for U(IV) oxides has been examined and relationships established between XPS features and the covalent interactions in the different structures. The physical views of XPS satellites as arising from shake processes or as arising from ligand to metal charge transfers are contrasted; our analysis provides strong support that shake processes give a more fundamental physical understanding than charge transfer. Our theoretical studies are based on rigorous, strictly ab initio determinations of the electronic structure of embedded cluster models of U oxides with formal U(VI) and U(IV) oxidation states. Our results provide a foundation that makes it possible to establish quantitative relationships between features of the XPS spectra and materials properties.
Nature of Bonding in Bowl-Like B36 Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location.

PubMed

Li, Rui; You, Xue-Rui; Wang, Kang; Zhai, Hua-Jin

2018-05-04

The bowl-shaped C 6v B 36 cluster with a central hexagon hole is considered an ideal molecular model for low-dimensional boron-based nanosystems. Owing to the electron deficiency of boron, chemical bonding in the B 36 cluster is intriguing, complicated, and has remained elusive despite a couple of papers in the literature. Herein, a bonding analysis is given through canonical molecular orbitals (CMOs) and adaptive natural density partitioning (AdNDP), further aided by natural bond orbital (NBO) analysis and orbital composition calculations. The concerted computational data establish the idea of concentric double π aromaticity for the B 36 cluster, with inner 6π and outer 18π electron counting, which both conform to the (4n+2) Hückel rule. The updated bonding picture differs from existing knowledge of the system. A refined bonding model is also proposed for coronene, of which the B 36 cluster is an inorganic analogue. It is further shown that concentric double π aromaticity in the B 36 cluster is retained and spatially fixed, irrespective of the migration of the hexagonal hole; the latter process changes the system energetically. The hexagonal hole is a destabilizing factor for σ/π CMOs. The central hexagon hole affects substantially fewer CMOs, thus making the bowl-shaped C 6v B 36 cluster the global minimum. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Randomly diluted eg orbital-ordered systems.

PubMed

Tanaka, T; Matsumoto, M; Ishihara, S

2005-12-31

Dilution effects on the long-range ordered state of the doubly degenerate e(g) orbital are investigated. Quenched impurities without the orbital degree of freedom are introduced in the orbital model where the long-range order is realized by the order-from-disorder mechanism. It is shown by Monte Carlo simulations and the cluster-expansion method that a decrease in the orbital-ordering temperature by dilution is substantially larger than that in the randomly diluted spin models. Tilting of orbital pseudospins around impurities is the essence of this dilution effect. The present theory provides a new viewpoint for the recent resonant x-ray scattering experiments in KCu(1-x)Zn(x)F(3).
Ground-state phase diagram in the Kugel-Khomskii model with finite spin-orbit interactions

NASA Astrophysics Data System (ADS)

Koga, Akihisa; Nakauchi, Shiryu; Nasu, Joji

2018-05-01

We study ground-state properties in the Kugel-Khomskii model on the two-dimensional honeycomb lattice. Using the cluster mean-field approximations, we deal with the exchange and spin-orbit couplings on an equal footing. We then discuss the stability of the ferromagnetically ordered states against the nonmagnetic state, which is adiabatically connected to the quantum spin liquid state realized in a strong spin-orbit coupling limit.
Majorana states in prismatic core-shell nanowires

NASA Astrophysics Data System (ADS)

Manolescu, Andrei; Sitek, Anna; Osca, Javier; Serra, Llorenç; Gudmundsson, Vidar; Stanescu, Tudor Dan

2017-09-01

We consider core-shell nanowires with conductive shell and insulating core and with polygonal cross section. We investigate the implications of this geometry on Majorana states expected in the presence of proximity-induced superconductivity and an external magnetic field. A typical prismatic nanowire has a hexagonal profile, but square and triangular shapes can also be obtained. The low-energy states are localized at the corners of the cross section, i.e., along the prism edges, and are separated by a gap from higher energy states localized on the sides. The corner localization depends on the details of the shell geometry, i.e., thickness, diameter, and sharpness of the corners. We study systematically the low-energy spectrum of prismatic shells using numerical methods and derive the topological phase diagram as a function of magnetic field and chemical potential for triangular, square, and hexagonal geometries. A strong corner localization enhances the stability of Majorana modes to various perturbations, including the orbital effect of the magnetic field, whereas a weaker localization favorizes orbital effects and reduces the critical magnetic field. The prismatic geometry allows the Majorana zero-energy modes to be accompanied by low-energy states, which we call pseudo Majorana, and which converge to real Majoranas in the limit of small shell thickness. We include the Rashba spin-orbit coupling in a phenomenological manner, assuming a radial electric field across the shell.

Structure determination in 55-atom Li-Na and Na-K nanoalloys.

PubMed

Aguado, Andrés; López, José M

2010-09-07

The structure of 55-atom Li-Na and Na-K nanoalloys is determined through combined empirical potential (EP) and density functional theory (DFT) calculations. The potential energy surface generated by the EP model is extensively sampled by using the basin hopping technique, and a wide diversity of structural motifs is reoptimized at the DFT level. A composition comparison technique is applied at the DFT level in order to make a final refinement of the global minimum structures. For dilute concentrations of one of the alkali atoms, the structure of the pure metal cluster, namely, a perfect Mackay icosahedron, remains stable, with the minority component atoms entering the host cluster as substitutional impurities. At intermediate concentrations, the nanoalloys adopt instead a core-shell polyicosahedral (p-Ih) packing, where the element with smaller atomic size and larger cohesive energy segregates to the cluster core. The p-Ih structures show a marked prolate deformation, in agreement with the predictions of jelliumlike models. The electronic preference for a prolate cluster shape, which is frustrated in the 55-atom pure clusters due to the icosahedral geometrical shell closing, is therefore realized only in the 55-atom nanoalloys. An analysis of the electronic densities of states suggests that photoelectron spectroscopy would be a sufficiently sensitive technique to assess the structures of nanoalloys with fixed size and varying compositions.
Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2018-05-01

We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance g-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute g-tensors for the TiF3 and CuCl42 - complexes, a [2Fe-2S] model of the active center of ferredoxins, and a Mn4CaO5 model of the S2 state of the oxygen evolving complex. These calculations raise the prospects of determining g-tensors in multireference calculations with a large number of open shells.
The effect of oxide shell thickness on the structural, electronic, and optical properties of Si-SiO{sub 2} core-shell nano-crystals: A (time dependent)density functional theory study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nazemi, Sanaz, E-mail: s.nazemi@ut.ac.ir, E-mail: pourfath@ut.ac.ir; Soleimani, Ebrahim Asl; Pourfath, Mahdi, E-mail: s.nazemi@ut.ac.ir, E-mail: pourfath@ut.ac.ir

2016-04-14

Due to their tunable properties, silicon nano-crystals (NC) are currently being investigated. Quantum confinement can generally be employed for size-dependent band-gap tuning at dimensions smaller than the Bohr radius (∼5 nm for silicon). At the nano-meter scale, however, increased surface-to-volume ratio makes the surface effects dominant. Specifically, in Si-SiO{sub 2} core-shell semiconductor NCs the interfacial transition layer causes peculiar electronic and optical properties, because of the co-existence of intermediate oxidation states of silicon (Si{sup n+}, n = 0–4). Due to the presence of the many factors involved, a comprehensive understanding of the optical properties of these NCs has not yet been achieved. Inmore » this work, Si-SiO{sub 2} NCs with a diameter of 1.1 nm and covered by amorphous oxide shells with thicknesses between 2.5 and 4.75 Å are comprehensively studied, employing density functional theory calculations. It is shown that with increased oxide shell thickness, the low-energy part of the optical transition spectrum of the NC is red shifted and attenuated. Moreover, the absorption coefficient is increased in the high-energy part of the spectrum which corresponds to SiO{sub 2} transitions. Structural examinations indicate a larger compressive stress on the central silicon cluster with a thicker oxide shell. Examination of the local density of states reveals the migration of frontier molecular orbitals from the oxide shell into the silicon core with the increase of silica shell thickness. The optical and electrical properties are explained through the analysis of the density of states and the spatial distribution of silicon sub-oxide species.« less
Role of shell corrections in the phenomenon of cluster radioactivity

NASA Astrophysics Data System (ADS)

Kaur, Mandeep; Singh, Bir Bikram; Sharma, Manoj K.

2018-05-01

The detailed investigation has been carried out to explore the role of shell corrections in the decay of various radioactive parent nuclei in trans-lead region, specifically, which lead to doubly magic 208Pb daughter nucleus through emission of clusters such as 14C, 18,20O, 22,24,26Ne, 28,30 Mg and 34S i. The fragmentation potential comprises of binding energies (BE), Coulomb potential (Vc) and nuclear or proximity potential (VP) of the decaying fragments (or clusters). It is relevant to mention here that the contributions of VLDM (T=0) and δU (T=0) in the BE have been analysed within the Strutinsky renormanlization procedure. In the framework of quantum mechanical fragmentation theory (QMFT), we have investigated the above mentioned cluster decays with and without inclusion of shell corrections in the fragmentation potential for spherical as well as non-compact oriented nuclei. We find that the experimentally observed clusters 14C, 18,20O, 22,24,26 Ne, 28,30 Mg and 34Si having doubly magic 208 Pb daughter nucleus are not strongly minimized, they do so only after the inclusion of shell corrections in the fragmentation potential. The nuclear structure information carried by the shell corrections have been explored via these calculations, within the collective clusterisation process of QMFT, in the study of ground state decay of radioactive nuclei. The role of different parts of fragmentation potentials such as VLDM, δU, Vc and Vp is dually analysed for better understanding of radioactive cluster decay.
Globular clusters and environmental effects in galaxy clusters

NASA Astrophysics Data System (ADS)

Sales, Laura

2016-10-01

Globular clusters are old compact stellar systems orbiting around galaxies of all types. Tens of thousands of them can also be found populating the intra-cluster regions of nearby galaxy clusters like Virgo and Coma. Thanks to the HST Frontier Fields program, GCs are starting now to be detected also in intermediate redshift clusters. Yet, despite their ubiquity, a theoretical model for the formation and evolution of GCs is still missing, especially within the cosmological context.Here we propose to use cosmological hydrodynamical simulations of 18 galaxy clusters coupled to a post-processing GC formation model to explore the assembly of galaxies in clusters together with their expected GC population. The method, which has already been implemented and tested, will allow us to characterize for the first time the number, radial distribution and kinematics of GCs in clusters, with products directly comparable to observational maps. We will explore cluster-to-cluster variations and also characterize the build up of the intra-cluster component of GCs with time.As the method relies on a detailed study of the star-formation history of galaxies, we will jointly constrain the predicted quenching time-scales for satellites and the occurrence of starburst events associated to infall and orbital pericenters of galaxies in massive clusters. This will inform further studies on the distribution, velocity and properties of post-starburst galaxies in past, ongoing and future HST programs.
Limit on graviton mass from galaxy cluster Abell 1689

NASA Astrophysics Data System (ADS)

Desai, Shantanu

2018-02-01

To date, the only limit on graviton mass using galaxy clusters was obtained by Goldhaber and Nieto in 1974, using the fact that the orbits of galaxy clusters are bound and closed, and extend up to 580 kpc. From positing that only a Newtonian potential gives rise to such stable bound orbits, a limit on the graviton mass m_g<10^{-29} eV was obtained (PRD 9,1119, 1974). Recently, it has been shown that one can obtain closed bound orbits for Yukawa potential (arXiv:1705.02444), thus invalidating the main ansatz used in Goldhaber and Nieto to obtain the graviton mass bound. In order to obtain a revised estimate using galaxy clusters, we use dynamical mass models of the Abell 1689 (A1689) galaxy cluster to check their compatibility with a Yukawa gravitational potential. We assume mass models for the gas, dark matter, and galaxies for A1689 from arXiv:1703.10219 and arXiv:1610.01543, who used this cluster to test various alternate gravity theories, which dispense with the need for dark matter. We quantify the deviations in the acceleration profile using these mass models assuming a Yukawa potential and that obtained assuming a Newtonian potential by calculating the χ^2 residuals between the two profiles. Our estimated bound on the graviton mass (m_g) is thereby given by, m_g < 1.37 × 10^{-29} eV or in terms of the graviton Compton wavelength of, λ_g>9.1 × 10^{19} km at 90% confidence level.
Nova-driven winds in globular clusters

NASA Technical Reports Server (NTRS)

Scott, E. H.; Durisen, R. H.

1978-01-01

Recent sensitive searches for H-alpha emission from ionized intracluster gas in globular clusters have set upper limits that conflict with theoretical predictions. It is suggested that nova outbursts heat the gas, producing winds that resolve this discrepancy. The incidence of novae in globular clusters, the conversion of kinetic energy of the nova shell to thermal energy of the intracluster gas, and the characteristics of the resultant winds are discussed. Calculated emission from the nova-driven models does not conflict with any observations to date. Some suggestions are made concerning the most promising approaches for future detection of intracluster gas on the basis of these models. The possible relationship of nova-driven winds to globular cluster X-ray sources is also considered.
Magnetic and transport signatures of Rashba spin-orbit coupling on the Kondo lattice model in two dimensional clusters

NASA Astrophysics Data System (ADS)

Riera, Jose

2014-03-01

Motivated by emergent phenomena at oxide surfaces and heterostructures, particularly those involving transition metal oxides with perovskite crystal structure such as LaTiO3/SrTiO3, we examine the Kondo lattice model in the presence of a Rashba spin-orbit coupling (RSOC). Using an array of numerical techniques, under the assumption that the electrons on localized orbitals may be treated as classical continuum spins, we compute various charge, spin and transport properties on square clusters and on ladders at zero and finite temperatures. The main goal is to determine magnetic and transport signatures due to the RSOC. The same model can be used to study at an effective level the combined effect on magnetic and transport properties of Rashba and ferromagnetic moments, such as the ones present at LMnO3/SrMnO3 interfaces. Support from CONICET (ARGENTINA).
Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2(-).

PubMed

Gendron, Frédéric; Pritchard, Benjamin; Bolvin, Hélène; Autschbach, Jochen

2015-12-14

The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)2(-) series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets.
Shell Filling and Magnetic Anisotropy In A Few Hole Silicon Metal-Oxide-Semiconductor Quantum Dot

NASA Astrophysics Data System (ADS)

Hamilton, Alex; Li., R.; Liles, S. D.; Yang, C. H.; Hudson, F. E.; Veldhorst, M. E.; Dzurak, A. S.

There is growing interest in hole spin states in group IV materials for quantum information applications. The near-absence of nuclear spins in group IV crystals promises long spin coherence times, while the strong spin-orbit interaction of the hole states provides fast electrical spin manipulation methods. However, the level-mixing and magnetic field dependence of the p-orbital hole states is non-trivial in nanostructures, and is not as well understood as for electron systems. In this work, we study the hole states in a gate-defined silicon metal-oxide-semiconductor quantum dot. Using an adjacent charge sensor, we monitor quantum dot orbital level spacing down to the very last hole, and find the standard two-dimensional (2D) circular dot shell filling structure. We can change the shell filling sequence by applying an out-of-plane magnetic field. However, when the field is applied in-plane, the shell filling is not changed. This magnetic field anisotropy suggests that the confined hole states are Ising-like.
Role of spin-orbit coupling in the Kugel-Khomskii model on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Koga, Akihisa; Nakauchi, Shiryu; Nasu, Joji

2018-03-01

We study the effective spin-orbital model for honeycomb-layered transition metal compounds, applying the second-order perturbation theory to the three-orbital Hubbard model with the anisotropic hoppings. This model is reduced to the Kitaev model in the strong spin-orbit coupling limit. Combining the cluster mean-field approximations with the exact diagonalization, we treat the Kugel-Khomskii type superexchange interaction and spin-orbit coupling on an equal footing to discuss ground-state properties. We find that a zigzag ordered state is realized in the model within nearest-neighbor interactions. We clarify how the ordered state competes with the nonmagnetic state, which is adiabatically connected to the quantum spin liquid state realized in a strong spin-orbit coupling limit. Thermodynamic properties are also addressed. The present paper should provide another route to account for the Kitaev-based magnetic properties in candidate materials.
The Fate of Gas-rich Satellites in Clusters

NASA Astrophysics Data System (ADS)

Safarzadeh, Mohammadtaher; Scannapieco, Evan

2017-11-01

We investigate the stellar mass-loss of gas-rich galaxies falling into clusters due to the change in the gravitational potential caused by the ram-pressure-stripping of their gas. We model the satellites with exponential stellar and gas disk profiles, assume rapid ram-pressure-stripping, and follow the stellar orbits in the shocked potential. Due to the change of the potential, the stars move from circular orbits to elliptical orbits with apocenters that are often outside the tidal radius, causing those stars to be stripped. We explore the impact of the redshift of infall, gas fraction, satellite halo mass, and cluster mass on this process. The puffing of the satellites makes them appear as ultra-diffuse galaxies, and the stripped stars contribute to the intracluster light. Our results show that these effects are most significant for less massive satellites, which have larger gas fractions when they are accreted into clusters. The preferential destruction of low-mass systems causes the red fraction of cluster galaxies to be smaller at lower masses, an observation that is otherwise difficult to explain.
First-principle interaction potentials for metastable He(3S) and Ne(3P) with closed-shell molecules: Application to Penning-ionizing systems

NASA Astrophysics Data System (ADS)

Hapka, Michał; Chałasiński, Grzegorz; Kłos, Jacek; Żuchowski, Piotr S.

2013-07-01

We present new interaction potential curves, calculated from first-principles, for the He(3S, 1s12s1)⋯H2 and He(3S)⋯Ar systems, relevant in recent Penning ionization experiments of Henson et al. [Science 338, 234 (2012), 10.1126/science.1229141]. Two different approaches were applied: supermolecular using coupled cluster (CC) theory and perturbational within symmetry-adapted perturbation theory (SAPT). Both methods gave consistent results, and the potentials were used to study the elastic scattering and determine the positions of shape resonances for low kinetic energy (up to 1 meV). We found a good agreement with the experiment. In addition, we investigated two other dimers composed of metastable Ne (3P, 2p53s1) and ground state He and Ar atoms. For the Ne(3P)⋯He system, a good agreement between CC and SAPT approaches was obtained. The Ne(3P)⋯Ar dimer was described only with SAPT, as CC gave divergent results. Ne* systems exhibit extremely small electronic orbital angular momentum anisotropy of the potentials. We attribute this effect to screening of an open 2p shell by a singly occupied 3s shell.
Quantum Tunneling Model of a P-N Junction in Silvaco

DTIC Science & Technology

2008-09-01

electrical characteristics of materials on a large scale. According to Niels Bohr, atoms are comprised of three subatomic particles: a negative...nucleus at a specific energy level known as an orbit or shell. The three subatomic particles are held together by the electrostatic force between the
A grand unified model for liganded gold clusters

NASA Astrophysics Data System (ADS)

Xu, Wen Wu; Zhu, Beien; Zeng, Xiao Cheng; Gao, Yi

2016-12-01

A grand unified model (GUM) is developed to achieve fundamental understanding of rich structures of all 71 liganded gold clusters reported to date. Inspired by the quark model by which composite particles (for example, protons and neutrons) are formed by combining three quarks (or flavours), here gold atoms are assigned three `flavours' (namely, bottom, middle and top) to represent three possible valence states. The `composite particles' in GUM are categorized into two groups: variants of triangular elementary block Au3(2e) and tetrahedral elementary block Au4(2e), all satisfying the duet rule (2e) of the valence shell, akin to the octet rule in general chemistry. The elementary blocks, when packed together, form the cores of liganded gold clusters. With the GUM, structures of 71 liganded gold clusters and their growth mechanism can be deciphered altogether. Although GUM is a predictive heuristic and may not be necessarily reflective of the actual electronic structure, several highly stable liganded gold clusters are predicted, thereby offering GUM-guided synthesis of liganded gold clusters by design.
Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates

USGS Publications Warehouse

Sherman, David M.

1986-01-01

A molecular orbital description, based on spin-unrestricted X??-scattered wave calculations, is given for the electronic structures of mixed valence iron oxides and silicates. The cluster calculations show that electron hopping and optical intervalence charge-transger result from weak FeFe bonding across shared edges of FeO6 coordination polyhedra. In agreement with Zener's double exchange model, FeFe bonding is found to stabilize ferromagnetic coupling between Fe2+ and Fe3+ cations. ?? 1986.
Insert Tidal Here: Finding Stability of Galilean Satellite Interiors

NASA Astrophysics Data System (ADS)

Walker, M.; Bills, B. G.; Mitchell, J.; Rhoden, A.

2017-12-01

The tidal environment is often hypothesized as a cause of surface expression in the satellites of the outer solar system. In two notable cases, Io's volcanism is thought to be driven by tidal heating of its mantle while the shattered surface of Europa's ice shell is said to be generated by tidal stresses in that ice. Being adjacent moons of Jupiter, these satellites give us a unique opportunity to apply a single set of general coupled models at each body to predict how one model can predict the heat generation and flow, strain and stress states, and structural parameters for each body. We include the effects of interior evolution into the tidal environment in addition to an evolving orbit. We find that the interiors of Io and Europa will evolve, as a consequence of the heat transfer from interior to surface, and stable structural and heat flow conditions are found. Then as their orbits evolve, perturbed by the mutual interactions of the Laplace mean motion resonance, those conditions of structural and heat stability also change. In particular, we find that at current orbital conditions there is sufficient heat to completely melt Io models for which a convecting interior is capped by a conducting lid. This argues for the presence of a non dissipating (or barely dissipating) core below the mantle, which future Io structure models should include. For the Europa model at current orbit, we use a silicate interior under an ocean capped by a two layer ice; convecting below with a conducting surface. We find stability in heat and structure occurs when the lower ice melts and recedes until the shell is roughly 50km thick. We present a variety of plausible structures for these bodies, and track how the stability of those structures trend as the orbit (in particular the orbital eccentricity, mean motion, and obliquity) change. We show how the Love numbers, layer thicknesses, surface heat flow, and orbital parameters are all linked. For Europa, upcoming measurements from Clipper should provide the necessary constraints to tune our model for the present day. This will also allow us to use today's initial conditions so that we can predict the history of the Galilean satellite's evolution as well as the changes we expect for their future.
Structural and electronic properties of Aun-xPtx (n = 2-14; x ⩽ n) clusters: The density functional theory investigation

NASA Astrophysics Data System (ADS)

Yuan, H. K.; Kuang, A. L.; Tian, C. L.; Chen, H.

2014-03-01

The structural evolutions and electronic properties of bimetallic Aun-xPtx (n = 2-14; x ⩽ n) clusters are investigated by using the density functional theory (DFT) with the generalized gradient approximation (GGA). The monatomic doping Aun-1Pt clusters are emphasized and compared with the corresponding pristine Aun clusters. The results reveal that the planar configurations are favored for both Aun-1Pt and Aun clusters with size up to n = 13, and the former often employ the substitution patterns based on the structures of the latter. The most stable clusters are Au6 and Au6Pt, which adopt regular planar triangle (D3h) and hexagon-ring (D6h) structures and can be regarded as the preferential building units in designing large clusters. For Pt-rich bimetallic clusters, their structures can be obtained from the substitution of Pt atoms by Au atoms from the Ptn structures, where Pt atoms assemble together and occupy the center yet Au atoms prefer the apex positions showing a segregation effect. With respect to pristine Au clusters, AunPt clusters exhibit somewhat weaker and less pronounced odd-even oscillations in the highest occupied and lowest unoccupied molecular-orbital gaps (HOMO-LUMO gap), electron affinity (EA), and ionization potential (IP) due to the partially released electron pairing effect. The analyses of electronic structure indicate that Pt atoms in AuPt clusters would delocalize their one 6s and one 5d electrons to contribute the electronic shell closure. The sp-d hybridizations as well as the d-d interactions between the host Au and dopant Pt atoms result in the enhanced stabilities of AuPt clusters.
Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

DOE PAGES

Hansen, Jared A.; Bauman, Nicholas P.; Shen, Jun; ...

2015-12-09

In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D 4h-symmetric, 1,2,3,4-cyclobutanetetraone (C 4O 4) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π( 1A 1g) state, the singlet 10π( 1A 1g) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π( 1A 1g) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π( 1B 2u) and 9π( 3B 2u), respectively, originating from single occupancy of the HOMO and LUMO.more » Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneracies in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π( 3B 2u) < 8π( 1A 1g) < 9π( 1B 2u) < 10π( 1A 1g) and that the 8π( 1A 1g) - 9π( 3B 2u) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state ordering and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.« less
Modeling of rapid shutdown in the DIII-D tokamak by core deposition of high-Z material

DOE PAGES

Izzo, Valerie A.; Parks, Paul B.

2017-06-22

MHD modeling of shell-pellet injection for disruption mitigation is carried out under the assumption of idealized delivery of the radiating payload to the core, neglecting the physics of shell ablation. The shell pellet method is designed to produce an inside-out thermal quench in which core thermal heat is radiated while outer flux surfaces remain intact, protecting the divertor from large conducted heat loads. In the simulation, good outer surfaces remain until the thermal quench is nearly complete, and a high radiated energy fraction is achieved. As a result, when the outermost surfaces are destroyed, runaway electron test orbits indicate thatmore » the rate of runaway electron loss is very fast compared with prior massive gas injection simulations, which is attributed to the very different current profile evolution that occurs with central cooling.« less

Radii in the sd shell and the 1s 1/2 “halo” orbit: A game changer

NASA Astrophysics Data System (ADS)

Bonnard, J.; Zuker, A. P.

2018-05-01

A new microscopic parametrisation of nuclear radii as a functional of single-particle occupation numbers is presented. Its form is inspired by the Duflo-Zuker phenomenological fit which contains a “correlation” term that recently made it possible to understand the isotope shifts of several species as due to unexpectedly large 1s 1/2 and 1p orbits [Bonnard J, Lenzi S M and Zuker A P 2016 Phys. Rev. Lett. 116 212501]. It will be shown that the calculated radii for sd-shell nuclei reproduce the experimental data better than the most accurate existing fits. These results reveal a very peculiar behaviour of the 1s 1/2 orbit: It is huge (about 1.6 fm bigger than its d counterparts of about 3.5 fm) up to N, Z = 14, then drops abruptly but remains some 0.6 fm larger than the d orbits. An intriguing mechanism bound to challenge our understanding of shell formation.
The dynamics and control of large flexible space structures-IV

NASA Technical Reports Server (NTRS)

Bainum, P. M.; Kumar, V. K.; Krishna, R.; Reddy, A. S. S. R.

1981-01-01

The effects of solar radiation pressure as the main environmental disturbance torque were incorporated into the model of the rigid orbiting shallow shell and computer simulation results indicate that within the linear range the rigid modal amplitudes are excited in proportion to the area to mass ratio. The effect of higher order terms in the gravity-gradient torque expressions previously neglected was evaluated and found to be negligible for the size structures under consideration. A graph theory approach was employed for calculating the eigenvalues of a large flexible system by reducing the system (stiffness) matrix to lower ordered submatrices. The related reachability matrix and term rank concepts are used to verify controllability and can be more effective than the alternate numerical rank tests. Control laws were developed for the shape and orientation control of the orbiting flexible shallow shell and numerical results presented.
Surface passivation for tight-binding calculations of covalent solids.

PubMed

Bernstein, N

2007-07-04

Simulation of a cluster representing a finite portion of a larger covalently bonded system requires the passivation of the cluster surface. We compute the effects of an explicit hybrid orbital passivation (EHOP) on the atomic structure in a model bulk, three-dimensional, narrow gap semiconductor, which is very different from the wide gap, quasi-one-dimensional organic molecules where most passivation schemes have been studied in detail. The EHOP approach is directly applicable to minimal atomic orbital basis methods such as tight-binding. Each broken bond is passivated by a hybrid created from an explicitly expressed linear combination of basis orbitals, chosen to represent the contribution of the missing neighbour, e.g. a sp(3) hybrid for a single bond. The method is tested by computing the forces on atoms near a point defect as a function of cluster geometry. We show that, compared to alternatives such as pseudo-hydrogen passivation, the force on an atom converges to the correct bulk limit more quickly as a function of cluster radius, and that the force is more stable with respect to perturbations in the position of the cluster centre. The EHOP method also obviates the need for parameterizing the interactions between the system atoms and the passivating atoms. The method is useful for cluster calculations of non-periodic defects in large systems and for hybrid schemes that simulate large systems by treating finite regions with a quantum-mechanical model, coupled to an interatomic potential description of the rest of the system.
Surface passivation for tight-binding calculations of covalent solids

NASA Astrophysics Data System (ADS)

Bernstein, N.

2007-07-01

Simulation of a cluster representing a finite portion of a larger covalently bonded system requires the passivation of the cluster surface. We compute the effects of an explicit hybrid orbital passivation (EHOP) on the atomic structure in a model bulk, three-dimensional, narrow gap semiconductor, which is very different from the wide gap, quasi-one-dimensional organic molecules where most passivation schemes have been studied in detail. The EHOP approach is directly applicable to minimal atomic orbital basis methods such as tight-binding. Each broken bond is passivated by a hybrid created from an explicitly expressed linear combination of basis orbitals, chosen to represent the contribution of the missing neighbour, e.g. a sp3 hybrid for a single bond. The method is tested by computing the forces on atoms near a point defect as a function of cluster geometry. We show that, compared to alternatives such as pseudo-hydrogen passivation, the force on an atom converges to the correct bulk limit more quickly as a function of cluster radius, and that the force is more stable with respect to perturbations in the position of the cluster centre. The EHOP method also obviates the need for parameterizing the interactions between the system atoms and the passivating atoms. The method is useful for cluster calculations of non-periodic defects in large systems and for hybrid schemes that simulate large systems by treating finite regions with a quantum-mechanical model, coupled to an interatomic potential description of the rest of the system.
Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

PubMed

Kasper, Joseph M; Lestrange, Patrick J; Stetina, Torin F; Li, Xiaosong

2018-04-10

X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin-orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin-orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl 4 and three transition metal complexes, TiCl 4 , CrO 2 Cl 2 , and [FeCl 6 ] 3- . Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Ellis, D.E.; Gubanov, V.A.; Rosen, A.

The electronic structure of actinide monoxides AcO and dioxides AcO/sub 2/, where Ac = Th, U, Np, Pu, Am, Cm and Bk has been studied by molecular cluster methods based on the first-principles one-electron local density theory. Molecular orbitals for nearest neighbor clusters AcO/sup 10 -//sub 6/ and AcO/sup 12 -//sub 8/ representative of monoxide and dioxide lattices were obtained using non-relativistic spin-restricted and spin-polarized Hartree-Fock-Slater models for the entire series. Fully relativistic Dirac-Slater calculations were performed for ThO, UO and NpO in order to explore magnitude of spin-orbit splittings and level shifts in valence structure. Self-consistent iterations were carriedmore » out for NpO, in which the NpO/sub 6/ cluster was embedded in the molecular field of the solid. Finally, a ''moment polarized'' model which combines both spin-polarization and relativistic effects in a consistent fashion was applied to the NpO system. Covalent mixing of oxygen 2p and Ac 5f orbitals was found to increase rapidly across the actinide series; metal s,p,d covalency was found to be nearly constant. Mulliken atomic population analysis of cluster eigenvectors shows that free-ion crystal field models are unreliable, except for the light actinides. X-ray photoelectron line shapes have been calculated and are found to compare rather well with experimental data on the dioxides.« less
Molecular beam mass spectrometer development

NASA Technical Reports Server (NTRS)

Brock, F. J.; Hueser, J. E.

1976-01-01

An analytical model, based on the kinetics theory of a drifting Maxwellian gas is used to determine the nonequilibrium molecular density distribution within a hemispherical shell open aft with its axis parallel to its velocity. The concept of a molecular shield in terrestrial orbit above 200 km is also analyzed using the kinetic theory of a drifting Maxwellian gas. Data are presented for the components of the gas density within the shield due to the free stream atmosphere, outgassing from the shield and enclosed experiments, and atmospheric gas scattered off a shield orbiter system. A description is given of a FORTRAN program for computating the three dimensional transition flow regime past the space shuttle orbiter that employs the Monte Carlo simulation method to model real flow by some thousands of simulated molecules.
Ab initio calculation of one-nucleon halo states

NASA Astrophysics Data System (ADS)

Rodkin, D. M.; Tchuvil'sky, Yu M.

2018-02-01

We develop an approach to microscopic and ab initio description of clustered systems, states with halo nucleon and one-nucleon resonances. For these purposes a basis combining ordinary shell-model components and cluster-channel terms is built up. The transformation of clustered wave functions to the uniform Slater-determinant type is performed using the concept of cluster coefficients. The resulting basis of orthonormalized wave functions is used for calculating the eigenvalues and the eigenvectors of Hamiltonians built in the framework of ab initio approaches. Calculations of resonance and halo states of 5He, 9Be and 9B nuclei demonstrate that the approach is workable and labor-saving.
Probable alpha and 14C cluster emission from hyper Ac nuclei

NASA Astrophysics Data System (ADS)

Santhosh, K. P.

2013-10-01

A systematic study on the probability for the emission of 4He and 14C cluster from hyper {Λ/207-234}Ac and non-strange normal 207-234Ac nuclei are performed for the first time using our fission model, the Coulomb and proximity potential model (CPPM). The predicted half lives show that hyper {Λ/207-234}Ac nuclei are unstable against 4He emission and 14C emission from hyper {Λ/217-228}Ac are favorable for measurement. Our study also show that hyper {Λ/207-234}Ac are stable against hyper {Λ/4}He and {Λ/14}C emission. The role of neutron shell closure ( N = 126) in hyper {Λ/214}Fr daughter and role of proton/neutron shell closure ( Z ≈ 82, N = 126) in hyper {Λ/210}Bi daughter are also revealed. As hyper-nuclei decays to normal nuclei by mesonic/non-mesonic decay and since most of the predicted half lives for 4He and 14C emission from normal Ac nuclei are favourable for measurement, we presume that alpha and 14C cluster emission from hyper Ac nuclei can be detected in laboratory in a cascade (two-step) process.
Solar heavy ion Heinrich fluence spectrum at low earth orbit.

PubMed

Croley, D R; Spitale, G C

1998-01-01

Solar heavy ions from the JPL Solar Heavy Ion Model have been transported into low earth orbit using the Schulz cutoff criterion for L-shell access by ions of a specific charge to mass ratio. The NASA Brouwer orbit generator was used to get L values along the orbit at 60 second time intervals. Heavy ion fluences of ions 2 < or = Z < or = 92 have been determined for the LET range 1 to 130 MeV-cm2/mg by 60, 120 or 250 mils of aluminum over a period of 24 hours in a 425 km circular orbit inclined 51 degrees. The ion fluence is time dependent in the sense that the position of the spacecraft in the orbit at the flare onset time fixes the relationship between particle flux and spacecraft passage through high L-values where particles have access to the spacecraft.
Growth Behavior and Electronic Structure of Noble Metal-Doped Germanium Clusters.

PubMed

Mahtout, Sofiane; Siouani, Chaouki; Rabilloud, Franck

2018-01-18

Structures, energetics, and electronic properties of noble metal-doped germanium (MGe n with M = Cu, Ag, Au; n = 1-19) clusters are systematically investigated by using the density functional theory (DFT) approach. The endohedral structures in which the metal atom is encapsulated inside of a germanium cage appear at n = 10 when the dopant is Cu and n = 12 for M = Ag and Au. While Cu doping enhances the stability of the corresponding germanium frame, the binding energies of AgGe n and AuGe n are always lower than those of pure germanium clusters. Our results highlight the great stability of the CuGe 10 cluster in a D 4d structure and, to a lesser extent, that of AgGe 15 and AuGe 15 , which exhibits a hollow cage-like geometry. The sphere-type geometries obtained for n = 10-15 present a peculiar electronic structure in which the valence electrons of the noble metal and Ge atoms are delocalized and exhibit a shell structure associated with the quasi-spherical geometry. It is found that the coinage metal is able to give both s- and d-type electrons to be reorganized together with the valence electrons of Ge atoms through a pooling of electrons. The cluster size dependence of the stability, the frontier orbital energy gap, the vertical ionization potentials, and electron affinities are given.
The Solar-Type Hard-Binary Frequency and Distributions of Orbital Parameters in the Open Cluster M37

NASA Astrophysics Data System (ADS)

Geller, Aaron M.; Meibom, Soren; Barnes, Sydney A.; Mathieu, Robert D.

2014-02-01

Binary stars, and particularly the short-period ``hard'' binaries, govern the dynamical evolution of star clusters and determine the formation rates and mechanisms for exotic stars like blue stragglers and X-ray sources. Understanding the near-primordial hard-binary population of star clusters is of primary importance for dynamical models of star clusters, which have the potential to greatly advance our understanding of star cluster evolution. Yet the binary frequencies and distributions of binary orbital parameters (period, eccentricity, etc.) for young coeval stellar populations are poorly known, due to a lack of necessary observations. The young (~540 Myr) open cluster M37 hosts a rich binary population that can be used to empirically define these initial conditions. Importantly, this cluster has been the target of a comprehensive WIYN/Hydra radial-velocity (RV) survey, from which we have already identified a nearly complete sample of 329 solar-type (1.5 <=M [M_⊙] <=1.0) members in M37. Of these stars, 82 show significant RV variability, indicative of a binary companion. We propose to build upon these data with a multi-epoch RV survey using WIYN/Hydra to derive kinematic orbital solutions for these 82 binaries in M37. This project was granted time in 2013B and scheduled for later this year. We anticipate that about half of the detected binaries in M37 will acquire enough RV measurements (>=10) in 2013B to begin searching for orbital solutions. With this proposal and perhaps one additional semester we should achieve >=10 RV measurements for the remaining binaries.
Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

NASA Astrophysics Data System (ADS)

Wu, Xufen; Wang, Yougang; Feix, Martin; Zhao, HongSheng

2017-08-01

Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N-body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbits with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.
Characterization and prediction of the backscattered form function of an immersed cylindrical shell using hybrid fuzzy clustering and bio-inspired algorithms.

PubMed

Agounad, Said; Aassif, El Houcein; Khandouch, Younes; Maze, Gérard; Décultot, Dominique

2018-02-01

The acoustic scattering of a plane wave by an elastic cylindrical shell is studied. A new approach is developed to predict the form function of an immersed cylindrical shell of the radius ratio b/a ('b' is the inner radius and 'a' is the outer radius). The prediction of the backscattered form function is investigated by a combined approach between fuzzy clustering algorithms and bio-inspired algorithms. Four famous fuzzy clustering algorithms: the fuzzy c-means (FCM), the Gustafson-Kessel algorithm (GK), the fuzzy c-regression model (FCRM) and the Gath-Geva algorithm (GG) are combined with particle swarm optimization and genetic algorithm. The symmetric and antisymmetric circumferential waves A, S 0 , A 1 , S 1 and S 2 are investigated in a reduced frequency (k 1 a) range extends over 0.1
Robust Real-Time Wide-Area Differential GPS Navigation

NASA Technical Reports Server (NTRS)

Yunck, Thomas P. (Inventor); Bertiger, William I. (Inventor); Lichten, Stephen M. (Inventor); Mannucci, Anthony J. (Inventor); Muellerschoen, Ronald J. (Inventor); Wu, Sien-Chong (Inventor)

1998-01-01

The present invention provides a method and a device for providing superior differential GPS positioning data. The system includes a group of GPS receiving ground stations covering a wide area of the Earth's surface. Unlike other differential GPS systems wherein the known position of each ground station is used to geometrically compute an ephemeris for each GPS satellite. the present system utilizes real-time computation of satellite orbits based on GPS data received from fixed ground stations through a Kalman-type filter/smoother whose output adjusts a real-time orbital model. ne orbital model produces and outputs orbital corrections allowing satellite ephemerides to be known with considerable greater accuracy than from die GPS system broadcasts. The modeled orbits are propagated ahead in time and differenced with actual pseudorange data to compute clock offsets at rapid intervals to compensate for SA clock dither. The orbital and dock calculations are based on dual frequency GPS data which allow computation of estimated signal delay at each ionospheric point. These delay data are used in real-time to construct and update an ionospheric shell map of total electron content which is output as part of the orbital correction data. thereby allowing single frequency users to estimate ionospheric delay with an accuracy approaching that of dual frequency users.
Thermodynamic Theory of Spherically Trapped Coulomb Clusters

NASA Astrophysics Data System (ADS)

Wrighton, Jeffrey; Dufty, James; Bonitz, Michael; K"{A}Hlert, Hanno

2009-11-01

The radial density profile of a finite number of identical charged particles confined in a harmonic trap is computed over a wide ranges of temperatures (Coulomb coupling) and particle numbers. At low temperatures these systems form a Coulomb crystal with spherical shell structure which has been observed in ultracold trapped ions and in dusty plasmas. The shell structure is readily reproduced in simulations. However, analytical theories which used a mean field approachfootnotetext[1]C. Henning et al., Phys. Rev. E 74, 056403 (2006) or a local density approximationfootnotetext[2]C. Henning et al., Phys. Rev. E 76, 036404 (2007) have, so far, only been able to reproduce the average density profile. Here we present an approach to Coulomb correlations based on the hypernetted chain approximation with additional bridge diagrams. It is demonstrated that this model reproduces the correct shell structure within a few percent and provides the basis for a thermodynamic theory of Coulomb clusters in the strongly coupled fluid state.footnotetext[3]J. Wrighton, J.W. Dufty, H. K"ahlert and M. Bonitz, J. Phys. A 42, 214052 (2009) and Phys. Rev. E (2009) (to be submitted)
Theoretical investigation of M@Pb122- and M@Sn122- Zintl clusters (M = Lrn+, Lun+, La3+, Ac3+ and n = 0, 1, 2, 3).

PubMed

Joshi, Meenakshi; Chandrasekar, Aditi; Ghanty, Tapan K

2018-06-06

The positions of lawrencium (Lr), lutetium (Lu), actinium (Ac) and lanthanum (La) in the periodic table have been a controversial topic for quite some time. According to studies carried out by different groups with their justifications, these elements may potentially be placed in the d-block, p-block or all four in a 15 element f-block. The present work looks into this issue from a new perspective, which involves encapsulation of these four elements into Zintl ion clusters, Pb122- and Sn122-, followed by the determination of the structural, thermodynamic and electronic properties of these endohedral M@Pb122- and M@Sn122- clusters (M = Lrn+, Lun+ with n = 0, 1, 2, 3) using first principles based density functional theory (DFT). These parameters are compared with similar clusters encapsulated La3+ and Ac3+ ions in order to seek out similarities and differences to draw conclusions about their placement in the periodic table. For the first time the structural, energetic, and electronic properties of these metal atom/ion encapsulated Pb122- and Sn122- clusters have been investigated thoroughly. Structural parameters such as bond distances, geometry and symmetry, electronic properties viz. the density of states, the molecular orbital ordering, the electron localization function, bond critical point properties and charge distributions have been analyzed. Additionally, the thermodynamic property of the binding energy during the encapsulation process has also been calculated. All M@Pb12+ and M@Sn12+ (M = Lr and Lu) clusters form stable 18 bonding electron magic number systems with shell closing. They show negative values of binding energy and relatively large HOMO-LUMO energy gaps indicating the stability of such clusters. All the calculated parameters for Lr encapsulated clusters closely match with the corresponding calculated parameters of Lu encapsulated clusters, confirming the similarity between Lr and Lu metal atoms in various oxidation states, though their atomic ground state valence electronic configurations are different. The effect of spin orbit coupling has also been investigated using the ZORA approach. It is interesting to discover that La and Ac showed striking similarities to Lr and Lu with respect to all the properties investigated and have formed a stable 18-electron system.
Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giner, Emmanuel, E-mail: gnrmnl@unife.it; Angeli, Celestino, E-mail: anc@unife.it

2016-03-14

The present work describes a new method to compute accurate spin densities for open shell systems. The proposed approach follows two steps: first, it provides molecular orbitals which correctly take into account the spin delocalization; second, a proper CI treatment allows to account for the spin polarization effect while keeping a restricted formalism and avoiding spin contamination. The main idea of the optimization procedure is based on the orbital relaxation of the various charge transfer determinants responsible for the spin delocalization. The algorithm is tested and compared to other existing methods on a series of organic and inorganic open shellmore » systems. The results reported here show that the new approach (almost black-box) provides accurate spin densities at a reasonable computational cost making it suitable for a systematic study of open shell systems.« less
Charge instability in double quantum dots in Ge/Si core/shell nanowires

NASA Astrophysics Data System (ADS)

Zarassi, Azarin; Su, Zhaoen; Schwenderling, Jens; Frolov, Sergey M.; Hocevar, Moïra; Nguyen, Binh-Minh; Yoo, Jinkyoung; Dayeh, Shadi A.

Controlling dephasing times are of great challenge in the studies of spin qubit. Reported long spin coherence time and predicted strong spin-orbit interaction of holes in Ge/Si core/shell nanowires, as well as their weak coupling to very few nuclear spins of these group IV semiconductors, persuade electrical spin control. We have established Pauli spin blockade in gate-tunable quantum dots formed in these nanowires. The g-factor has been measured and evidence of spin-orbit interaction has been observed in the presence of magnetic field. However, electrical control of spins requires considerable stability in the double dot configuration, and imperfectly these dots suffer from poor stability. We report on fabrication modifications on Ge/Si core/shell nanowires, as well as measurement techniques to suppress the charge instabilities and ease the way to study spin-orbit coupling and resolve electric dipole spin resonance.
The equation-of-motion coupled cluster method for triple electron attached states

NASA Astrophysics Data System (ADS)

Musiał, Monika; Olszówka, Marta; Lyakh, Dmitry I.; Bartlett, Rodney J.

2012-11-01

The initial implementation of the triple electron attachment (TEA) equation-of-motion (EOM) coupled cluster (CC) method is presented, aiming at the description of electronic states with three open shell electrons outside a suitably chosen closed shell vacuum. In particular, such an approach can be used for describing dissociation of chemical bonds predominantly formed by three valence electrons, for example, in LiC and NaC molecules. Both ground and excited states are considered while rigorously maintaining the correct spin value. The preliminary results show a correct asymptotic behavior of the dissociation curves. At the same time, we emphasize that a chemically accurate description will require an extension of the minimal TEA-EOM-CC model introduced here, analogous to those already used in the double ionization potential and double electron attachment methods.

Competition of supermassive black holes and galactic spheroids in the destruction of globular clusters

NASA Technical Reports Server (NTRS)

Charlton, Jane C.; Laguna, Pablo

1995-01-01

The globular clusters that we observe in galaxies may be only a fraction of the initial population. Among the evolutionary influences on the population is the destruction of globular clusters by tidal forces as the cluster moves through the field of influence of a disk, a bulge, and/or a putative nuclear component (black hole). We have conducted a series of N-body simulations of globular clusters on bound and marginally bound orbits through poetentials that include black hole and speroidal components. The degree of concentration of the spheroidal component can have a considerable impact on the extent to which a globular cluster is disrupted. If half the mass of a 10(exp 10) solar mass spheroid is concentrated within 800 pc, then only black holes with masses greater than 10(exp 9) solar mass can have a significant tidal influence over that already exerted by the bulge. However, if the matter in the spheroidal component is not so strongly concentrated toward the center of the galaxy, a more modest central black hole (down to 10(exp 8) solar mass) could have a dominant influence on the globular cluster distribution, particularly if many of the clusters were initially on highly radial orbits. Our simulations show that the stars that are stripped from a globular cluster follow orbits with roughly the same eccentricity as the initial cluster orbit, spreading out along the orbit like a 'string of pearls.' Since only clusters on close to radial orbits will suffer substantial disruption, the population of stripped stars will be on orbits of high eccentricity.
Featured Image: Globular Cluster Orbits

NASA Astrophysics Data System (ADS)

Kohler, Susanna

2017-04-01

This figure (click for the full view) shows the meridional galactic orbits of 12 globular clusters that orbit the Milky Way. The recent release of stellar parallax data from Gaia allowed a team of scientists at Dartmouth College to improve measurements of a number of galactic globular clusters very old clusters of stars that can either orbit within the galactic disk and bulge or more distantly in the galactic halo. In a recent publication led by Erin OMalley, the team presents their findings and combines their new measurements for the clusters with proper motions from past studies to calculate the orbits that these globulars take. These calculations show us whether the clusters reside in the galactic disk and bulge (as only NGC 104 does in the sample shown here, since its orbit is confined to 8 kpc radially and 4 kpc vertically of the galactic center), or if they are halo clusters. To learn more about the authors work, you can check out the paper below!CitationErin M. OMalley et al 2017 ApJ 838 162. doi:10.3847/1538-4357/aa6574
Formation of Core-Shell Ethane-Silver Clusters in He Droplets.

PubMed

Loginov, Evgeny; Gomez, Luis F; Sartakov, Boris G; Vilesov, Andrey F

2017-08-17

Ethane core-silver shell clusters consisting of several thousand particles have been assembled in helium droplets upon capture of ethane molecules followed by Ag atoms. The composite clusters were studied via infrared laser spectroscopy in the range of the C-H stretching vibrations of ethane. The spectra reveal a splitting of the vibrational bands, which is ascribed to interaction with Ag. A rigorous analysis of band intensities for a varying number of trapped ethane molecules and Ag atoms indicates that the composite clusters consist of a core of ethane that is covered by relatively small Ag clusters. This metastable structure is stabilized due to fast dissipation in superfluid helium droplets of the cohesion energy of the clusters.
Molecular Electronic Terms and Molecular Orbital Configurations.

ERIC Educational Resources Information Center

Mazo, R. M.

1990-01-01

Discussed are the molecular electronic terms which can arise from a given electronic configuration. Considered are simple cases, molecular states, direct products, closed shells, and open shells. Two examples are provided. (CW)
Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

NASA Astrophysics Data System (ADS)

Champagne, Benoı̂t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi

2005-03-01

The basis set and electron correlation effects on the static polarizability (α) and second hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated systems, the C5H7 radical and the C6H8 radical cation in their doublet state. Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog. Indeed, double-zeta-type basis sets supplemented by a set of d polarization functions but no diffuse functions already provide accurate (hyper)polarizabilities for C6H8 whereas diffuse functions are compulsory for C5H7, in particular, p diffuse functions. In addition to the 6-31G*+pd basis set, basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality as more extended basis sets such as augmented correlation consistent polarized valence triple zeta and doubly augmented correlation consistent polarized valence double zeta. Using the selected atomic basis sets, the (hyper)polarizabilities of these two model compounds are calculated at different levels of approximation in order to assess the impact of including electron correlation. As a function of the method of calculation antiparallel and parallel variations have been demonstrated for α and γ of the two model compounds, respectively. For the polarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset methods bracket the reference value obtained at the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples level whereas the projected unrestricted second-order Møller-Plesset results are in much closer agreement with the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples values than the projected unrestricted Hartree-Fock results. Moreover, the differences between the restricted open-shell Hartree-Fock and restricted open-shell second-order Møller-Plesset methods are small. In what concerns the second hyperpolarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset values remain of similar quality while using spin-projected schemes fails for the charged system but performs nicely for the neutral one. The restricted open-shell schemes, and especially the restricted open-shell second-order Møller-Plesset method, provide for both compounds γ values close to the results obtained at the unrestricted coupled cluster level including singles and doubles with a perturbative inclusion of the triples. Thus, to obtain well-converged α and γ values at low-order electron correlation levels, the removal of spin contamination is a necessary but not a sufficient condition. Density-functional theory calculations of α and γ have also been carried out using several exchange-correlation functionals. Those employing hybrid exchange-correlation functionals have been shown to reproduce fairly well the reference coupled cluster polarizability and second hyperpolarizability values. In addition, inclusion of Hartree-Fock exchange is of major importance for determining accurate polarizability whereas for the second hyperpolarizability the gradient corrections are large.
Spin-orbit coupling effect on structural and magnetic properties of ConRh13-n (n = 0-13) clusters

NASA Astrophysics Data System (ADS)

Bai, Xi; Lv, Jin; Zhang, Fu-Qiang; Jia, Jian-Feng; Wu, Hai-Shun

2018-04-01

The effect of spin-orbit interaction on the structures and magnetism of ConRh13-n (n = 0-13) clusters have been systematically investigated by using the spin-orbit coupling (SOC) implementation of the density functional theory (DFT). The results calculated without SOC (NSOC) show that Rh13 prefers the double simple-cubic configuration, and icosahedron is the favorable structure for n = 1-9, while n ≥ 10, clusters favor the hexagonal bilayer structure. The inclusion of SOC in calculation does not change the geometries of clusters. Compared with that in NSOC calculation, although the binding energy per atom in clusters with same composition decreases in SOC calculation, the relative stability of clusters with different compositions does not change. An interesting result is that the spin moments of clusters for n = 1-9 are almost constant (21 μB). Spin-orbit interaction recovers orbital moment and its anisotropy by removing crystal-field effect in calculation. The destruction of bonding symmetry and relaxation of bonding account for high anisotropies of orbital moments in Co11Rh2 and CoRh12 clusters. With atomic composition (Co/Rh) around 4/9-5/8 and 9/4, the Co-Rh clusters exhibit high magnetic anisotropy energies.
Assembly of Robust Bacterial Microcompartment Shells Using Building Blocks from an Organelle of Unknown Function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lassila, JK; Bernstein, SL; Kinney, JN

Bacterial microconnpartnnents (BMCs) sequester enzymes from the cytoplasmic environment by encapsulation inside a selectively permeable protein shell. Bioinformatic analyses indicate that many bacteria encode BMC clusters of unknown function and with diverse combinations of shell proteins. The genome of the halophilic myxobacterium Haliangium ochraceum encodes one of the most atypical sets of shell proteins in terms of composition and primary structure. We found that microconnpartnnent shells could be purified in high yield when all seven H. ochraceum BMC shell genes were expressed from a synthetic operon in Escherichia coll. These shells differ substantially from previously isolated shell systems in thatmore » they are considerably smaller and more homogeneous, with measured diameters of 39 2 nm. The size and nearly uniform geometry allowed the development of a structural model for the shells composed of 260 hexagonal units and 13 hexagons per icosahedral face. We found that new proteins could be recruited to the shells by fusion to a predicted targeting peptide sequence, setting the stage for the use of these remarkably homogeneous shells for applications such as three-dimensional scaffolding and the construction of synthetic BMCs. Our results demonstrate the value of selecting from the diversity of BMC shell building blocks found in genomic sequence data for the construction of novel compartments. (C) 2014 Elsevier Ltd. All rights reserved.« less
On the symmetries of the 12C nucleus

NASA Astrophysics Data System (ADS)

Cseh, J.; Trencsényi, R.

The consequences of some symmetries of the three-alpha system are discussed. In particular, the recent description of the low-energy spectrum of the 12C nucleus in terms of the algebraic cluster model (ACM) is compared to that of the multichannel dynamical symmetry (MUSY), which is the intersection of the shell and cluster models. The previous one applies interactions of a D3h geometric symmetry [D. J. Marin-Lambarri et al., Phys. Rev. Lett. 113 (2014) 012502], while the latter one has a U(3) dynamical symmetry. The available data is in line with both descriptions.
LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

The cluster Ni 2CO is studied as a simplified model for the chemisorption of CO on twofold bridging sites of transition metal surfaces. Using the LCGTO-Xα method we have calculated the potential energy surface for the totally symmetric stretching motion keeping the Ni-Ni distance fixed at the bulk value. The minimum energy is found at a Ni-C distance of 1.72 Å and a C-O bond length of 1.19 Å. The vibrational frequency for the CO bond (1850 cm -1) shows reasonable agreement with EELS data (1810, 1870 cm -1), whereas the (Ni 2)-C frequency of 495 cm -1 is remarkably higher than the experimental values (380, 400 cm -1) indicating an overestimation of the chemisorption bond strength in this simple cluster model. The bonding between CO and Ni is analyzed using orbital correlations, ionization energies and Mulliken population analysis. Important bonding contributions from π backdonation are identified while the a 1 orbital manifold exhibits strong antibonding effects.
LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces

NASA Astrophysics Data System (ADS)

Jörg, H.; Rösch, N.

1985-11-01

The cluster Ni 2CO is studied as a simplified model for the chemisorption of CO on twofold bridging sites of transition metal surfaces. Using the LCGTO-Xα method we have calculated the potential energy surface for the totally symmetric stretching motion keeping the NiNi distance fixed at the bulk value. The minimum energy is found at a NiC distance of 1.72 Å and a CO bond length of 1.19 Å. The vibrational frequency for the CO bond (1850 cm -1) shows reasonable agreement with EELS data (1810, 1870 cm -1), whereas the (Ni 2)C frequency of 495 cm -1 is remarkably higher than the experimental values (380, 400 cm -1) indicating an overestimation of the chemisorption bond strength in this simple cluster model. The bonding between CO and Ni is analyzed using orbital correlations, ionization energies and Mulliken population analysis. Important bonding contributions from π backdonation are identified while the a 1orbital manifold exhibits strong antibonding effects.
Accretion of satellites on to central galaxies in clusters: merger mass ratios and orbital parameters

NASA Astrophysics Data System (ADS)

Nipoti, Carlo; Giocoli, Carlo; Despali, Giulia

2018-05-01

We study the statistical properties of mergers between central and satellite galaxies in galaxy clusters in the redshift range 0 < z < 1, using a sample of dark-matter only cosmological N-body simulations from Le SBARBINE data set. Using a spherical overdensity algorithm to identify dark-matter haloes, we construct halo merger trees for different values of the overdensity Δc. While the virial overdensity definition allows us to probe the accretion of satellites at the cluster virial radius rvir, higher overdensities probe satellite mergers in the central region of the cluster, down to ≈0.06rvir, which can be considered a proxy for the accretion of satellite galaxies on to central galaxies. We find that the characteristic merger mass ratio increases for increasing values of Δc: more than 60 per cent of the mass accreted by central galaxies since z ≈ 1 comes from major mergers. The orbits of satellites accreting on to central galaxies tend to be more tangential and more bound than orbits of haloes accreting at the virial radius. The obtained distributions of merger mass ratios and orbital parameters are useful to model the evolution of the high-mass end of the galaxy scaling relations without resorting to hydrodynamic cosmological simulations.
Structural transition of (InSb)n clusters at n = 6-10

NASA Astrophysics Data System (ADS)

Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De

2016-10-01

An optimization strategy combining global semi-empirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (InSb)n clusters with n = 6-10. A new structural growth pattern of the clusters was observed. The lowest energy structures of (InSb)6 and (InSb)8 were different from that of previously reported results. Competition existed between core-shell and cage-like structures of (InSb)8. The structural transition of (InSb)n clusters occurred at size n = 8-9. For (InSb)9 and (InSb)10 clusters, core-shell structure were more energetically favorable than the cage. The corresponding electronic properties were investigated.
Strain history of ice shells of the Galilean satellites from radar detection of crystal orientation fabric

NASA Astrophysics Data System (ADS)

Barr, Amy C.; Stillman, David E.

2011-03-01

Orbital radar sounding has been suggested as a means of determining the subsurface thermal and physical structure of the outer ice I shells of the Galilean satellites. At radar frequencies, the dielectric permittivity of single- and polycrystalline water ice I is anisotropic. Crystal orientation fabric (COF), which is indicative of strain history, can be unambiguously detected by comparing the received power of dual co-polarization (linear polarization parallel and perpendicular to the orbit) radar data. Regions with crystal orientations dictated by the local strain field (“fabric”) form in terrestrial ice masses where accumulated strain and temperature are high, similar to conditions expected in a convecting outer ice I shell on Europa, Ganymede, or Callisto. We use simulations of solid-state ice shell convection to show that crystal orientation fabric can form in the warm convecting sublayer of the ice shells for plausible grain sizes. Changes in received power from parallel and perpendicular polarizations in the ice shells due to fabric could be detected if multi-polarization data is collected. With proper instrument design, radar sounding could be used to shed light on the strain history of the satellites' ice shells in addition to their present day internal structures.
A grand unified model for liganded gold clusters

PubMed Central

Xu, Wen Wu; Zhu, Beien; Zeng, Xiao Cheng; Gao, Yi

2016-01-01

A grand unified model (GUM) is developed to achieve fundamental understanding of rich structures of all 71 liganded gold clusters reported to date. Inspired by the quark model by which composite particles (for example, protons and neutrons) are formed by combining three quarks (or flavours), here gold atoms are assigned three ‘flavours' (namely, bottom, middle and top) to represent three possible valence states. The ‘composite particles' in GUM are categorized into two groups: variants of triangular elementary block Au3(2e) and tetrahedral elementary block Au4(2e), all satisfying the duet rule (2e) of the valence shell, akin to the octet rule in general chemistry. The elementary blocks, when packed together, form the cores of liganded gold clusters. With the GUM, structures of 71 liganded gold clusters and their growth mechanism can be deciphered altogether. Although GUM is a predictive heuristic and may not be necessarily reflective of the actual electronic structure, several highly stable liganded gold clusters are predicted, thereby offering GUM-guided synthesis of liganded gold clusters by design. PMID:27910848
Carbon-shell-constrained silicon cluster derived from Al-Si alloy as long-cycling life lithium ion batteries anode

NASA Astrophysics Data System (ADS)

Su, Junming; Zhang, Congcong; Chen, Xiang; Liu, Siyang; Huang, Tao; Yu, Aishui

2018-03-01

Although silicon is the most promising anode material for Li-ion batteries, large volume expansion during lithiation and delithiation is the main obstacle limiting the commercial application of silicon anodes. There are two ways to alleviate volume expansion and prevent further pulverization of a Si anode: fabrication of a rational nanostructure possessing void spaces and uniform distribution of the conducting sites, without a good balance effect in mitigating the limiting factors and enhancing battery performance. In this paper, we propose a novel nanostructure - a carbon-shell-constrained Si cluster (Si/C shell) with both adequate void space and good distribution of electrical contact sites to guarantee homogeneous lithiation in the initial cycle. Benefiting from the ability to maintain electrical conductivity of the outer carbon shell, even after cluster fragmentation, the Si/C shell synthesized from low-cost commercial Al-Si alloy spheres can deliver 0.03% capacity loss from 100th to 1000th cycles at a current density of 1 A g-1. The Si/C shell sample with the dual functional structure mentioned above can also maintain its own nanostructure during cycling and deliver excellent rate performance. It is a concise and scalable strategy which can simplify the preparation of other alloy anode materials for Li-ion batteries.
Surface properties for α-cluster nuclear matter

NASA Astrophysics Data System (ADS)

Castro, J. J.; Soto, J. R.; Yépez, E.

2013-03-01

We introduce a new microscopic model for α-cluster matter, which simulates the properties of ordinary nuclear matter and α-clustering in a curved surface of a large but finite nucleus. The model is based on a nested icosahedral fullerene-like multiple-shell structure, where each vertex is occupied by a microscopic α-particle. The novel aspect of this model is that it allows a consistent description of nuclear surface properties from microscopic parameters to be made without using the leptodermous expansion. In particular, we show that the calculated surface energy is in excellent agreement with the corresponding coefficient of the Bethe-Weizäcker semi-empirical mass formula. We discuss the properties of the surface α-cluster state, which resembles an ultra cold bosonic quantum gas trapped in an optical lattice. By comparing the surface and interior states we are able to estimate the α preformation probability. Possible extensions of this model to study nuclear dynamics through surface vibrations and departures from approximate sphericity are mentioned.
High-Precision Shape Control of In-Space Deployable Large Membrane/Thin-Shell Reflectors

NASA Technical Reports Server (NTRS)

Watkins, Ronald; Goebel, Dan; Hofer, Richard

2010-01-01

This innovation has been developed to improve the resolutions of future spacebased active and passive microwave antennas for earth-science remote sensing missions by maintaining surface figure precisions of large membrane/thin-shell reflectors during orbiting. The intention is for these sensing instruments to be deployable at orbit altitudes one or two orders of magnitude higher than Low Earth Orbit (LEO), but still being able to acquire measurements at spatial resolution and sensitivity similar to those of LEO. Because active and passive microwave remote sensors are able to penetrate through clouds to acquire vertical profile measurements of geophysical parameters, it is desirable to elevate them to the higher orbits to obtain orbital geometries that offer large spatial coverage and more frequent observations. This capability is essential for monitoring and for detailed understanding of the life cycles of natural hazards, such as hurricanes, tropical storms, flash floods, and tsunamis. Major components of this high-precision antenna-surface-control system include a membrane/thin shell reflector, a metrology sensor, a controller, actuators, and corresponding power amplifier and signal conditioning electronics (see figure). Actuators are attached to the back of the reflector to produce contraction/ expansion forces to adjust the shape of the thin-material reflector. The wavefront-sensing metrology system continuously measures the surface figure of the reflector, converts the surface figure to digital data and feeds the data to the controller. The controller determines the control parameters and generates commands to the actuator system. The flexible, piezoelectric polymer actuators are thus activated, providing the control forces needed to correct any distortions that exist in the reflector surface. Piezoelectric polymer actuators are very thin and flexible. They can be implemented on the back of the membrane/thin-shell reflector without introducing significant amounts of mass or stiffness to the reflector. They can be rolled up or folded to accommodate the packaging needed for launch. An analytical model of the system, which includes the membrane reflector, actuator, and controller has been developed to investigate the functionality of this control system on a 35-meter-diameter membrane reflector. The performance of this system under external disturbances such as in space thermal loads and W-error due to inflation has been investigated. A subscale breadboard has been developed, and the functionality of this control concept has been demonstrated by this breadboard.
GAUSSIAN 76: An ab initio Molecular Orbital Program

DOE R&D Accomplishments Database

Binkley, J. S.; Whiteside, R.; Hariharan, P. C.; Seeger, R.; Hehre, W. J.; Lathan, W. A.; Newton, M. D.; Ditchfield, R.; Pople, J. A.

1978-01-01

Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type Gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans.
Disruption of the Globular Cluster Pal 5

NASA Technical Reports Server (NTRS)

Miller, R. H.; Smith, B. F.; Cuzzi, Jeffrey N. (Technical Monitor)

1995-01-01

Orbit calculations suggest that the sparse globular cluster, Pal 5, will pass within 7 kpc of the Galactic center the next time it crosses the plane, where it might be destroyed by tidal stresses. We study this problem, treating Pal 5 as a self-consistent dynamical system orbiting through an external potential that represents the Galaxy. The first part of the problem is to find suitable analytic approximations to the Galactic potential. They must be valid in all regions the cluster is likely to explore. Observed velocity and positional data for Pal 5 are used as initial conditions to determine the orbit. Methods we used for a different problem some 12 years ago have been adapted to this problem. Three experiments have been run, with M/L= 1, 3, and 10, for the cluster model. The cluster blew up shortly after passing through the Galactic plane (about 130 Myrs after the beginning of the run) with M/L=1. At M/L = 3 and 10 the cluster survived, although it got quite a kick in the fundamental mode on passing through the plane. But the fundamental mode oscillation died out in a couple of oscillation cycles at M/L=10. Pal 5 will probably be destroyed on its next crossing of the Galactic plane if M/L=1, but it can survive (albeit with fairly heavy damage) if NI/L=3. We haven't tried to trap the mass limits more closely than that. Pal 5 comes through pretty well unscathed at M/L=10. An interesting follow-up experiment would be to back the cluster up along its orbit to look at its previous passage through the Galactic plane, to see what kind of object it might have been at earlier times.
Semiclassical approaches to nuclear dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Magner, A. G., E-mail: magner@kinr.kiev.ua; Gorpinchenko, D. V.; Bartel, J.

The extended Gutzwiller trajectory approach is presented for the semiclassical description of nuclear collective dynamics, in line with the main topics of the fruitful activity of V.G. Solovjov. Within the Fermi-liquid droplet model, the leptodermous effective surface approximation was applied to calculations of energies, sum rules, and transition densities for the neutron–proton asymmetry of the isovector giant-dipole resonance and found to be in good agreement with the experimental data. By using the Strutinsky shell correction method, the semiclassical collective transport coefficients, such as nuclear inertia, friction, stiffness, and moments of inertia, can be derived beyond the quantum perturbation approximation ofmore » the response function theory and the cranking model. The averaged particle-number dependences of the low-lying collective vibrational states are described in good agreement with the basic experimental data, mainly due to the enhancement of the collective inertia as compared to its irrotational flow value. Shell components of the moment of inertia are derived in terms of the periodic-orbit free-energy shell corrections. A good agreement between the semiclassical extended Thomas–Fermi moments of inertia with shell corrections and the quantum results is obtained for different nuclear deformations and particle numbers. Shell effects are shown to be exponentially dampted out with increasing temperature in all the transport coefficients.« less

The Rings Around the Egg Nebula

NASA Technical Reports Server (NTRS)

Harpaz, Amos; Rappaport, Saul; Soker, Noam

1997-01-01

We present an eccentric binary model for the formation of the proto-planetary nebula CRL 2688 (the Egg Nebula) that exhibits multiple concentric shells. Given the apparent regularity of the structure in the Egg Nebula, we postulate that the shells are caused by the periodic passages of a companion star. Such an orbital period would have to lie in the range of 100-500 yr, the apparent time that corresponds to the spacing between the rings. We assume, in this model, that an asymptotic giant branch (AGB) star, which is the origin of the matter within the planetary nebula, loses mass in a spherically symmetric wind. We further suppose that the AGB star has an extended atmosphere (out to approximately 10 stellar radii) in which the outflow speed is less than the escape speed; still farther out, grains form and radiation pressure accelerates the grains along with the trapped gas to the escape speed. Once escape speed has been attained, the presence of a companion star will not significantly affect the trajectories of the matter leaving in the wind and the mass loss will be approximately spherically symmetric. On the other hand, if the companion star is sufficiently close that the Roche lobe of the AGB star moves inside the extended atmosphere, then the slowly moving material will be forced to flow approximately along the critical potential surface (i.e., the Roche lobe) until it flows into the potential lobe of the companion star. Therefore, in our model, the shells are caused by periodic cessations of the isotropic wind rather than by any periodic enhancement in the mass-loss process. We carry out detailed binary evolution calculations within the context of this scenario, taking into account the nuclear evolution and stellar wind losses of the giant as well as the effects of mass loss and mass transfer on the evolution of the eccentric binary orbit. From the initial binary parameters that we find are required to produce a multiple concentric shell nebula and the known properties of primordial binaries, we conclude that approximately 0.3% of all planetaries should go through a phase with multiple concentric shells.
Mapping Emission from Clusters of CdSe/ZnS Nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ryan, Duncan P.; Goodwin, Peter M.; Sheehan, Chris J.

In this paper, we have carried out correlated super-resolution and SEM imaging studies of clusters of CdSe/ZnS nanoparticles containing up to ten particles to explore how the fluorescence behavior of these clusters depends on the number of particles, the specific cluster geometry, the shell thickness, and the technique used to produce the clusters. The total emission yield was less than proportional to the number of particles in the clusters for both thick and thin shells. With super-resolution imaging, the emission center of the cluster could be spatially resolved at distance scales on the order of the cluster size. The intrinsicmore » fluorescence intermittency of the nanoparticles altered the emission distribution across the cluster, which enabled the identification of relative emission intensities of individual particles or small groups of particles within the cluster. Finally, for clusters undergoing interparticle energy transfer, donor/acceptor pairs and regions where energy was funneled could be identified.« less
Mapping Emission from Clusters of CdSe/ZnS Nanoparticles

DOE PAGES

Ryan, Duncan P.; Goodwin, Peter M.; Sheehan, Chris J.; ...

2018-01-24

In this paper, we have carried out correlated super-resolution and SEM imaging studies of clusters of CdSe/ZnS nanoparticles containing up to ten particles to explore how the fluorescence behavior of these clusters depends on the number of particles, the specific cluster geometry, the shell thickness, and the technique used to produce the clusters. The total emission yield was less than proportional to the number of particles in the clusters for both thick and thin shells. With super-resolution imaging, the emission center of the cluster could be spatially resolved at distance scales on the order of the cluster size. The intrinsicmore » fluorescence intermittency of the nanoparticles altered the emission distribution across the cluster, which enabled the identification of relative emission intensities of individual particles or small groups of particles within the cluster. Finally, for clusters undergoing interparticle energy transfer, donor/acceptor pairs and regions where energy was funneled could be identified.« less
Grain formation around carbon stars. 1: Stationary outflow models

NASA Technical Reports Server (NTRS)

Egan, Michael P.; Leung, Chun Ming

1995-01-01

Asymptotic giant branch (AGB) stars are known to be sites of dust formation and undergo significant mass loss. The outflow is believed to be driven by radiation pressure on grains and momentum coupling between the grains and gas. While the physics of shell dynamics and grain formation are closely coupled, most previous models of circumstellar shells have treated the problem separately. Studies of shell dynamics typically assume the existence of grains needed to drive the outflow, while most grain formation models assume a constant veolcity wind in which grains form. Furthermore, models of grain formation have relied primarily on classical nucleation theory instead of using a more realistic approach based on chemical kinetics. To model grain formation in carbon-rich AGB stars, we have coupled the kinetic equations governing small cluster growth to moment equations which determine the growth of large particles. Phenomenological models assuming stationary outflow are presented to demonstrate the differences between the classical nucleation approach and the kinetic equation method. It is found that classical nucleation theory predicts nucleation at a lower supersaturation ratio than is predicted by the kinetic equations, resulting in significant differences in grain properties. Coagulation of clusters larger than monomers is unimportant for grain formation in high mass-loss models but becomes more important to grain growth in low mass-loss situations. The properties of the dust grains are altered considerably if differential drift velocities are ignored in modeling grain formation. The effect of stellar temperature, stellar luminosity, and different outflow velocities are investigated. The models indicate that changing the stellar temperature while keeping the stellar luminosity constant has little effect on the physical parameters of the dust shell formed. Increasing the stellar luminosity while keeping the stellar temperature constant results in large differences in grain properties. For small outflow velocities, grains form at lower supersaturation ratios and close to the stellar photosphere, resulting in larger but fewer grains. The reverse is true when grains form under high outflow velocities, i.e., they form at higher supersaturation ratios, farther from the star, and are much smaller but at larger quantities.
A new approach to the method of source-sink potentials for molecular conduction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pickup, Barry T., E-mail: B.T.Pickup@sheffield.ac.uk, E-mail: P.W.Fowler@sheffield.ac.uk; Fowler, Patrick W., E-mail: B.T.Pickup@sheffield.ac.uk, E-mail: P.W.Fowler@sheffield.ac.uk; Borg, Martha

2015-11-21

We re-derive the tight-binding source-sink potential (SSP) equations for ballistic conduction through conjugated molecular structures in a form that avoids singularities. This enables derivation of new results for families of molecular devices in terms of eigenvectors and eigenvalues of the adjacency matrix of the molecular graph. In particular, we define the transmission of electrons through individual molecular orbitals (MO) and through MO shells. We make explicit the behaviour of the total current and individual MO and shell currents at molecular eigenvalues. A rich variety of behaviour is found. A SSP device has specific insulation or conduction at an eigenvalue ofmore » the molecular graph (a root of the characteristic polynomial) according to the multiplicities of that value in the spectra of four defined device polynomials. Conduction near eigenvalues is dominated by the transmission curves of nearby shells. A shell may be inert or active. An inert shell does not conduct at any energy, not even at its own eigenvalue. Conduction may occur at the eigenvalue of an inert shell, but is then carried entirely by other shells. If a shell is active, it carries all conduction at its own eigenvalue. For bipartite molecular graphs (alternant molecules), orbital conduction properties are governed by a pairing theorem. Inertness of shells for families such as chains and rings is predicted by selection rules based on node counting and degeneracy.« less
Jovian Plasmas Torus Interaction with Europa. Plasma Wake Structure and Effect of Inductive Magnetic Field: 3D Hybrid Kinetic Simulation

NASA Technical Reports Server (NTRS)

Lipatov, A. S.; Cooper, J F.; Paterson, W. R.; Sittler, E. C., Jr.; Hartle, R. E.; Simpson, David G.

2013-01-01

The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa moon-magnetosphere system with respect to a variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo Orbiter mission, and for planning flyby and orbital measurements (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy et al., 2007; Shematovich et al., 2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyroradius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream background ions). Photoionization, electron-impact ionization, charge exchange and collisions between the ions and neutrals are also included in our model. We consider the models with Oþ þ and Sþ þ background plasma, and various betas for background ions and electrons, and pickup electrons. The majority of O2 atmosphere is thermal with an extended non-thermal population (Cassidy et al., 2007). In this paper, we discuss two tasks: (1) the plasma wake structure dependence on the parameters of the upstream plasma and Europa's atmosphere (model I, cases (a) and (b) with a homogeneous Jovian magnetosphere field, an inductive magnetic dipole and high oceanic shell conductivity); and (2) estimation of the possible effect of an induced magnetic field arising from oceanic shell conductivity. This effect was estimated based on the difference between the observed and modeled magnetic fields (model II, case (c) with an inhomogeneous Jovian magnetosphere field, an inductive magnetic dipole and low oceanic shell conductivity).
Presence of glassy state and large exchange bias in nanocrystalline BiFeO3

NASA Astrophysics Data System (ADS)

Srivastav, Simant Kumar; Johari, Anima; Patel, S. K. S.; Gajbhiye, N. S.

2017-11-01

We investigated the static and dynamic aspects of the magnetic properties for single phase nanocrystalline BiFeO3 with average crystallite size of 35 nm. The frequency dependence of the peak is observed in the real part of ac susceptibility χ‧ac vs T measurement and described well by the Vogel-Fulcher law as well as the power law. These analyses indicated the existence of cluster glass state with significant interaction among the spin clusters and results in cluster-glass like cooperative freezing at low temperature. The influence of temperature and magnetic field cooling on the exchange bias effect is investigated. A training effect is also observed. We have reported a significantly high ZFC & FC exchange bias of 200 Oe & 450 Oe at 300 K and 900 Oe & 2100 Oe at 5 K. The obtained results are interpreted in the framework of core-shell model, where the core of the BFO nanoparticles shows antiferromagnetic behavior and surrounded by CG-like ferromagnetic (FM) shell associated to uncompensated surface spins.
Combined Effects of Diurnal and Nonsynchronous Surface Stresses on Europa

NASA Technical Reports Server (NTRS)

Stempel, M. M.; Pappalardo, R. T.; Wahr, J.; Barr, A. C.

2004-01-01

To date, modeling of the surface stresses on Europa has considered tidal, nonsynchronous, and polar wander sources of stress. The results of such models can be used to match lineament orientations with candidate stress patterns. We present a rigorous surface stress model for Europa that will facilitate comparison of principal stresses to lineament orientation, and which will be available in the public domain. Nonsynchronous rotation and diurnal motion contribute to a stress pattern that deforms the surface of Europa. Over the 85-hour orbital period, the diurnal stress pattern acts on the surface, with a maximum magnitude of approximately 0.1 MPa. The nonsynchronous stress pattern sweeps over the surface due to differential rotation of the icy shell relative to the tidally locked interior of the moon. Nonsynchronous stress builds cumulatively with approximately 0.1 MPa per degree of shell rotation.
Axisymmetric inertial modes in a spherical shell at low Ekman numbers

NASA Astrophysics Data System (ADS)

Rieutord, M.; Valdettaro, L.

2018-06-01

We investigate the asymptotic properties of axisymmetric inertial modes propagating in a spherical shell when viscosity tends to zero. We identify three kinds of eigenmodes whose eigenvalues follow very different laws as the Ekman number $E$ becomes very small. First are modes associated with attractors of characteristics that are made of thin shear layers closely following the periodic orbit traced by the characteristic attractor. Second are modes made of shear layers that connect the critical latitude singularities of the two hemispheres of the inner boundary of the spherical shell. Third are quasi-regular modes associated with the frequency of neutral periodic orbits of characteristics. We thoroughly analyse a subset of attractor modes for which numerical solutions point to an asymptotic law governing the eigenvalues. We show that three length scales proportional to $E^{1/6}$, $E^{1/4}$ and $E^{1/3}$ control the shape of the shear layers that are associated with these modes. These scales point out the key role of the small parameter $E^{1/12}$ in these oscillatory flows. With a simplified model of the viscous Poincar\\'e equation, we can give an approximate analytical formula that reproduces the velocity field in such shear layers. Finally, we also present an analysis of the quasi-regular modes whose frequencies are close to $\\sin(\\pi/4)$ and explain why a fluid inside a spherical shell cannot respond to any periodic forcing at this frequency when viscosity vanishes.
Constituency and origins of cyclic growth layers in pelecypod shells, part 1

NASA Technical Reports Server (NTRS)

Berry, W. B. N.

1972-01-01

Growth layers occurring in shells of 98 species of pelecypods were examined microscopically in thin section and as natural and etched surfaces. Study began with shells of eleven species known from life history investigations to have annual cycles of growth. Internal microstructural features of the annual layers in these shells provided criteria for recognition of similar, apparently annual shell increments in eighty-six of eighty-seven other species. All of the specimens feature growth laminae, commonly on the order of 50 microns in thickness. The specimens from shallow marine environments show either a clustering of growth laminae related to the formation of concentric ridges or minor growth bands on the external shell surface. Based on observations of the number of growth laminae and clusters per annual-growth layer, it was hypothesised that the subannual increments may be related to daily and fortnightly (and in some cases monthly) cycles in the environment. Possible applications of the paleogrowth method in the fields of paleoecology and paleoclimatology are discussed.
The role of radial nodes of atomic orbitals for chemical bonding and the periodic table.

PubMed

Kaupp, Martin

2007-01-15

The role of radial nodes, or of their absence, in valence orbitals for chemical bonding and periodic trends is discussed from a unified viewpoint. In particular, we emphasize the special role of the absence of a radial node whenever a shell with angular quantum number l is occupied for the first time (lack of "primogenic repulsion"), as with the 1s, 2p, 3d, and 4f shells. Although the consequences of the very compact 2p shell (e.g. good isovalent hybridization, multiple bonding, high electronegativity, lone-pair repulsion, octet rule) are relatively well known, it seems that some of the aspects of the very compact 3d shell in transition-metal chemistry are less well appreciated, e.g., the often weakened and stretched bonds at equilibrium structure, the frequently colored complexes, and the importance of nondynamical electron-correlation effects in bonding. Copyright (c) 2006 Wiley Periodicals, Inc.
Electronic states of the Cu 3O 1217- model cluster

NASA Astrophysics Data System (ADS)

Chen, Xue-an; Chen, Zhi-fang; Heng, Fu; Tang, Youqi; Ye, Xue-qi; Zhu, Min-hui

1991-03-01

The Fenske-Hall molecular orbital calculations were performed on the model cluster Cu 3O 1217-. The calculated results revealed that the major contribution to the electronic states near the Fermi level comes from the orbitals of Cu 3d and O 2p, with dominantly oxygen p character, and the oxidation beyond the Cu 2+ state does not lead to Cu 3+ but to O - state. There exists the strong covalent bonding between copper and neighboring oxygen ions, especially between the chain Cu(1) and bridge O(4) ions. The slight displacement of O(4) along the c-axis toward Cu(2) can result in a decrease in the HOMO-LUMO gap and a strengthening of the chain-plane coupling.
Type II shell evolution in A = 70 isobars from the N ≥ 40 island of inversion

NASA Astrophysics Data System (ADS)

Morales, A. I.; Benzoni, G.; Watanabe, H.; Tsunoda, Y.; Otsuka, T.; Nishimura, S.; Browne, F.; Daido, R.; Doornenbal, P.; Fang, Y.; Lorusso, G.; Patel, Z.; Rice, S.; Sinclair, L.; Söderström, P.-A.; Sumikama, T.; Wu, J.; Xu, Z. Y.; Yagi, A.; Yokoyama, R.; Baba, H.; Avigo, R.; Bello Garrote, F. L.; Blasi, N.; Bracco, A.; Camera, F.; Ceruti, S.; Crespi, F. C. L.; de Angelis, G.; Delattre, M.-C.; Dombradi, Zs.; Gottardo, A.; Isobe, T.; Kojouharov, I.; Kurz, N.; Kuti, I.; Matsui, K.; Melon, B.; Mengoni, D.; Miyazaki, T.; Modamio-Hoybjor, V.; Momiyama, S.; Napoli, D. R.; Niikura, M.; Orlandi, R.; Sakurai, H.; Sahin, E.; Sohler, D.; Schaffner, H.; Taniuchi, R.; Taprogge, J.; Vajta, Zs.; Valiente-Dobón, J. J.; Wieland, O.; Yalcinkaya, M.

2017-02-01

The level structures of 70Co and 70Ni, populated from the β decay of 70Fe, have been investigated using β-delayed γ-ray spectroscopy following in-flight fission of a 238U beam. The experimental results are compared to Monte-Carlo Shell-Model calculations including the pf +g9/2 +d5/2 orbitals. The strong population of a (1+) state at 274 keV in 70Co is at variance with the expected excitation energy of ∼1 MeV from near spherical single-particle estimates. This observation indicates a dominance of prolate-deformed intruder configurations in the low-lying levels, which coexist with the normal near spherical states. It is shown that the β decay of the neutron-rich A = 70 isobars from the new island of inversion to the Z = 28 closed-shell regime progresses in accordance with a newly reported type of shell evolution, the so-called Type II, which involves many particle-hole excitations across energy gaps.
Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory.

PubMed

Tsuchimochi, Takashi; Henderson, Thomas M; Scuseria, Gustavo E; Savin, Andreas

2010-10-07

Our previously developed constrained-pairing mean-field theory (CPMFT) is shown to map onto an unrestricted Hartree-Fock (UHF) type method if one imposes a corresponding pair constraint to the correlation problem that forces occupation numbers to occur in pairs adding to one. In this new version, CPMFT has all the advantages of standard independent particle models (orbitals and orbital energies, to mention a few), yet unlike UHF, it can dissociate polyatomic molecules to the correct ground-state restricted open-shell Hartree-Fock atoms or fragments.
Analytical studies of the Space Shuttle orbiter nose-gear tire

NASA Technical Reports Server (NTRS)

Noor, Ahmed K.; Tanner, John A.; Peters, Jeanne M.; Robinson, Martha P.

1991-01-01

A computational procedure is presented for evaluating the analytic sensitivity derivatives of the tire response with respect to material and geometrical properties of the tire. The tire is modeled by using a two-dimensional laminated anisotropic shell theory with the effects of variation in material and geometric parameters included. The computational procedure is applied to the case of the Space Shuttle orbiter nose-gear tire subjected to uniform inflation pressure. Numerical results are presented which show the sensitivity of the different tire response quantities to variations in the material characteristics of both the cord and rubber.
Special and general superatoms.

PubMed

Luo, Zhixun; Castleman, A Welford

2014-10-21

Bridging the gap between atoms and macroscopic matter, clusters continue to be a subject of increasing research interest. Among the realm of cluster investigations, an exciting development is the realization that chosen stable clusters can mimic the chemical behavior of an atom or a group of the periodic table of elements. This major finding known as a superatom concept was originated experimentally from the study of aluminum cluster reactivity conducted in 1989 by noting a dramatic size dependence of the reactivity where cluster anions containing a certain number of Al atoms were unreactive toward oxygen while the other species were etched away. This observation was well interpreted by shell closings on the basis of the jellium model, and the related concept (originally termed "unified atom") spawned a wide range of pioneering studies in the 1990s pertaining to the understanding of factors governing the properties of clusters. Under the inspiration of a superatom concept, advances in cluster science in finding stable species not only shed light on magic clusters (i.e., superatomic noble gas) but also enlightened the exploration of stable clusters to mimic the chemical behavior of atoms leading to the discovery of superhalogens, alkaline-earth metals, superalkalis, etc. Among them, certain clusters could enable isovalent isomorphism of precious metals, indicating application potential for inexpensive superatoms for industrial catalysis, while a few superalkalis were found to validate the interesting "harpoon mechanism" involved in the superatomic cluster reactivity; recently also found were the magnetic superatoms of which the cluster-assembled materials could be used in spin electronics. Up to now, extensive studies in cluster science have allowed the stability of superatomic clusters to be understood within a few models, including the jellium model, also aromaticity and Wade-Mingos rules depending on the geometry and metallicity of the cluster. However, the scope of application of the jellium model and modification of the theory to account for nonspherical symmetry and nonmetal-doped metal clusters are still illusive to be further developed. It is still worth mentioning that a superatom concept has also been introduced in ligand-stabilized metal clusters which could also follow the major shell-closing electron count for a spherical, square-well potential. By proposing a new concept named as special and general superatoms, herein we try to summarize all these investigations in series, expecting to provide an overview of this field with a primary focus on the joint undertakings which have given rise to the superatom concept. To be specific, for special superatoms, we limit to clusters under a strict jellium model and simply classify them into groups based on their valence electron counts. While for general superatoms we emphasize on nonmetal-doped metal clusters and ligand-stabilized metal clusters, as well as a few isovalent cluster systems. Hopefully this summary of special and general superatoms benefits the further development of cluster-related theory, and lights up the prospect of using them as building blocks of new materials with tailored properties, such as inexpensive isovalent systems for industrial catalysis, semiconductive superatoms for transistors, and magnetic superatoms for spin electronics.
Electron-correlation study of Y III-Tc VII ions using a relativistic coupled-cluster theory

NASA Astrophysics Data System (ADS)

Das, Arghya; Bhowmik, Anal; Nath Dutta, Narendra; Majumder, Sonjoy

2018-01-01

Spectroscopic properties, useful for plasma diagnostics and astrophysics, of a few rubidium-like ions are studied here. We choose one of the simplest, but correlationally challenging series where d- and f-orbitals are present in the core and/or valence shells with 4d {}2{D}3/2 as the ground state. We study different correlation characteristics of this series and make precise calculations of electronic structure and rates of electromagnetic transitions. Our calculated lifetimes and transition rates are compared with other available experimental and theoretical values. Radiative rates of vacuum ultraviolet electromagnetic transitions of the long lived Tc6+ ion, useful in several areas of physics and chemistry, are estimated. To the best of our knowledge, there is no literature for most of these transitions.
Visual/infrared interferometry of Orion Trapezium stars: preliminary dynamical orbit and aperture synthesis imaging of the θ1 Orionis C system

NASA Astrophysics Data System (ADS)

Kraus, S.; Balega, Y. Y.; Berger, J.-P.; Hofmann, K.-H.; Millan-Gabet, R.; Monnier, J. D.; Ohnaka, K.; Pedretti, E.; Preibisch, Th.; Schertl, D.; Schloerb, F. P.; Traub, W. A.; Weigelt, G.

2007-05-01

Context: Located in the Orion Trapezium cluster, θ^1Ori C is one of the youngest and nearest high-mass stars (O5-O7) known. Besides its unique properties as a magnetic rotator, the system is also known to be a close binary. Aims: By tracing its orbital motion, we aim to determine the orbit and dynamical mass of the system, yielding a characterization of the individual components and, ultimately, also new constraints for stellar evolution models in the high-mass regime. Furthermore, a dynamical parallax can be derived from the orbit, providing an independent estimate for the distance of the Trapezium cluster. Methods: Using new multi-epoch visual and near-infrared bispectrum speckle interferometric observations obtained at the BTA 6 m telescope, and IOTA near-infrared long-baseline interferometry, we traced the orbital motion of the θ^1Ori C components over the interval 1997.8 to 2005.9, covering a significant arc of the orbit. Besides fitting the relative position and the flux ratio, we applied aperture synthesis techniques to our IOTA data to reconstruct a model-independent image of the θ^1Ori C binary system. Results: The orbital solutions suggest a highly eccentricity (e≈0.91) and short-period (P≈10.9 yrs) orbit. As the current astrometric data only allows rather weak constraints on the total dynamical mass, we present the two best-fit orbits. Of these two, the one implying a system mass of 48 M⊙ and a distance of 434 pc to the Trapezium cluster can be favored. When also taking the measured flux ratio and the derived location in the HR-diagram into account, we find good agreement for all observables, assuming a spectral type of O5.5 for θ^1Ori C1 (M = 34.0 M⊙, T_eff = 39 900 K) and O9.5 for C2 (M = 15.5 M⊙, T_eff = 31 900 K). Using IOTA, we also obtained first interferometric observations on θ^1Ori D, finding some evidence for a resolved structure, maybe by a faint, close companion. Conclusions: We find indications that the companion C2 is massive itself, which makes it likely that its contribution to the intense UV radiation field of the Trapezium cluster is non-negligible. Furthermore, the high eccentricity of the preliminary orbit solution predicts a very small physical separation during periastron passage (˜1.5 AU, next passage around 2007.5), suggesting strong wind-wind interaction between the two O stars.
Cross-shell excitations from the f p shell: Lifetime measurements in 61Zn

NASA Astrophysics Data System (ADS)

Queiser, M.; Vogt, A.; Seidlitz, M.; Reiter, P.; Togashi, T.; Shimizu, N.; Utsuno, Y.; Otsuka, T.; Honma, M.; Petkov, P.; Arnswald, K.; Altenkirch, R.; Birkenbach, B.; Blazhev, A.; Braunroth, T.; Dewald, A.; Eberth, J.; Fransen, C.; Fu, B.; Hess, H.; Hetzenegger, R.; Hirsch, R.; Jolie, J.; Karayonchev, V.; Kaya, L.; Lewandowski, L.; Müller-Gatermann, C.; Régis, J.-M.; Rosiak, D.; Schneiders, D.; Siebeck, B.; Steinbach, T.; Wolf, K.; Zell, K.-O.

2017-10-01

Lifetimes of excited states in the neutron-deficient nucleus 61Zn were measured employing the recoil-distance Doppler-shift (RDDS) and the electronic fast-timing methods at the University of Cologne. The nucleus of interest was populated as an evaporation residue in 40Ca(24Mg,n 2 p )61Zn and 58Ni(α ,n )61Zn reactions at 67 and 19 MeV, respectively. Five lifetimes were measured for the first time, including the lifetime of the 5 /21- isomer at 124 keV. Short lifetimes from the RDDS analysis are corrected for Doppler-shift attenuation (DSA) in the target and stopper foils. Ambiguous observations in previous measurements were resolved. The obtained lifetimes are compared to predictions from different sets of shell-model calculations in the f p , f5 /2p g9 /2 , and multishell f p -g9 /2d5 /2 model spaces. The band built on the 9 /21+ state exhibits a prolate deformation with β ≈0.24 . Especially, the inclusion of cross-shell excitation into the 1 d5 /2 orbital is found to be decisive for the description of collectivity in the first excited positive-parity band.
Plasmasphere-Ring Current-Radiation Belts Interactions: Review of 16 Years of Cluster Observations

NASA Astrophysics Data System (ADS)

Dandouras, I. S.

2016-12-01

The Cluster mission is based on four identical spacecraft launched in 2000 on similar elliptical polar orbits with an initial perigee at about 4 RE and an apogee at 19.6 RE. This allows Cluster to cross the outer plasmasphere, the ring current region and the radiation belts, from south to north, during every perigee pass and to obtain their latitudinal profile following almost the same flux tube. Due to various perturbations the perigee geocentric distance decreased during 2007-2010 to about 2 RE, whereas actually it is again up to about 5 RE, allowing in this way to study, during the mission, the inner magnetosphere populations and their interactions at a wide range of L-shells and under different solar activity conditions. The CIS experiment, on board these spacecraft, provides the ion distribution functions from 1 eV (plasmasphere populations) up to 40 keV (ring current), whereas the MeV penetrating particles allow to monitor the position and dynamics of the radiation belts. The FGM experiment on board these four spacecraft allowed for the first time an instantaneous calculation of the magnetic field gradients and thus a direct measurement of the local current density using the curlometer technique. Earlier and more recent results, based on Cluster data acquired during the passes in inner magnetosphere, will be reviewed and analysed.

Enceladus is not in Steady State

NASA Astrophysics Data System (ADS)

Cheunchitra, T.; Stevenson, D. J.

2016-12-01

Libration data tell us there is a global ocean. Topography and gravity tell us that there is substantial compensation at degree 2, meaning that the underside of the ice shell must have topography. This topography will decay, typically on a timescale of order a million years (fortuitously similar to thermal diffusion times through the ice shell), by viscous lateral flow of the ice. This could in principle be compensated in steady state by net melting beneath the poles and a compensating net freezing at the equator. In that model, the ice shell beneath the poles is partially melted with water being continuously produced and percolating to the base (or expelled if there are cracks, as at the South Pole). We have modeled this without an a priori assumption about the strength of tidal heating. We find that even if the tidal heating is zero on average around the equator, then the latent heat release from the required freezing can only be accommodated in steady state if the ice shell is 18km. The ice thickness must be even less at the poles in order to satisfy gravity and topography. Moreover, there must then be substantial tidal heating at the poles and it is physically unreasonable to have the volumetric tidal heating at the equator be enormously less than at the North Pole. For example, if the volumetric tidal heating at the equator is on average one quarter of that at the North Pole then marginal consistency with gravity and topography may be possible for a mean ice thickness at the equator of 12km. The global heat flow may exceed 40GW, much higher than the detectable IR excess (the observed south polar tiger stripe heat flow). Recent work (Fuller et al.) admits orbital evolutions with large heat flow at least for a recent part of the orbital history. However, this thin shell steady state model has difficulty reconciling observed gravity and topography as well as the libration data. We conclude that it is unlikely that Enceladus has no net melting or freezing. The ice shell can be thicker on average if there is net freezing at present but in that case it is difficult to explain the observed topography and gravity. A more likely scenario is that Enceladus has more melting beneath the poles than the current freezing (if any) beneath the equator. In that non-steady state model, the current ice thickness can be compatible with all current data.
Artist's concept of Skylab space station cluster in Earth's orbit

NASA Image and Video Library

1971-10-01

S71-52192 (1971) --- An artist's concept of the Skylab space station cluster in Earth's orbit. The cutaway view shows astronaut activity in the Orbital Workshop (OWS). The Skylab cluster is composed of the OWS, Airlock Module (AM), Multiple Docking Adapter (MDA), Apollo Telescope Mount (ATM), and the Command and Service Module (CSM). Photo credit: NASA
Nanosized (mu12-Pt)Pd164-xPtx(CO)72(PPh3)20 (x approximately 7) containing Pt-centered four-shell 165-atom Pd-Pt core with unprecedented intershell bridging carbonyl ligands: comparative analysis of icosahedral shell-growth patterns with geometrically related Pd145(CO)x(PEt3)30 (x approximately 60) containing capped three-shell Pd145 core.

PubMed

Mednikov, Evgueni G; Jewell, Matthew C; Dahl, Lawrence F

2007-09-19

Presented herein are the preparation and crystallographic/microanalytical/magnetic/spectroscopic characterization of the Pt-centered four-shell 165-atom Pd-Pt cluster, (mu(12)-Pt)Pd(164-x)Pt(x)(CO)(72)(PPh(3))(20) (x approximately 7), 1, that replaces the geometrically related capped three-shell icosahedral Pd(145) cluster, Pd(145)(CO)(x)(PEt(3))(30) (x approximately 60), 2, as the largest crystallographically determined discrete transition metal cluster with direct metal-metal bonding. A detailed comparison of their shell-growth patterns gives rise to important stereochemical implications concerning completely unexpected structural dissimilarities as well as similarities and provides new insight concerning possible synthetic approaches for generation of multi-shell metal clusters. 1 was reproducibly prepared in small yields (<10%) from the reaction of Pd(10)(CO)(12)(PPh(3))(6) with Pt(CO)(2)(PPh(3))(2). Its 165-atom metal-core geometry and 20 PPh(3) and 72 CO ligands were established from a low-temperature (100 K) CCD X-ray diffraction study. The well-determined crystal structure is attributed largely to 1 possessing cubic T(h) (2/m3) site symmetry, which is the highest crystallographic subgroup of the noncrystallographic pseudo-icosahedral I(h) (2/m35) symmetry. The "full" four-shell Pd-Pt anatomy of 1 consists of: (a) shell 1 with the centered (mu(12)-Pt) atom encapsulated by the 12-atom icosahedral Pt(x)Pd(12-x) cage, x = 1.2(3); (b) shell 2 with the 42-atom nu(2) icosahedral Pt(x)Pd(42-x) cage, x = 3.5(5); (c) shell 3 with the anti-Mackay 60-atom semi-regular rhombicosidodecahedral Pt(x)Pd(60-x) cage, x = 2.2(6); (d) shell 4 with the 50-atom nu(2) pentagonal dodecahedral Pd(50) cage. The total number of crystallographically estimated Pt atoms, 8 +/- 3, which was obtained from least-squares (Pt(x)/Pd(1-x))-occupancy analysis of the X-ray data that conclusively revealed the central atom to be pure Pt (occupancy factor, x = 1.00(3)), is fortuitously in agreement with that of 7.6(7) found from an X-ray Pt/Pd microanalysis (WDS spectrometer) on three crystals of 1. Our utilization of this site-occupancy (Pt(x)Pd(1-x))-analysis for shells 1-3 originated from the microanalytical results; otherwise, the presumed metal-core composition would have been (mu(12)-Pt)Pd(164). [Alternatively, the (mu(12)-Pt)M(164) core-geometry of 1 may be viewed as a pseudo-Ih Pt-centered six-shell successive nu(1) polyhedral system, each with radially equivalent vertex atoms: Pt@M(12)(icosahedron)@M(30)(icosidodecahedron)@M(12)(icosahedron)@M(60)(rhombicosidodecahedron)@M(30)(icosidodecahedron)@M(20)(pentagonal dodecahedron)]. Completely surprising structural dissimilarities between 1 and 2 are: (1) to date 1 is only reproducibly isolated as a heterometallic Pd-Pt cluster with a central Pt instead of Pd atom; (2) the 50 atoms comprising the outer fourth nu(2) pentagonal dodecahedral shell in 1 are less than the 60 atoms of the inner third shell in 1, in contradistinction to shell-by-shell growth processes in all other known shell-based structures; (3) the 10 fewer PR3 ligands in 1 necessitate larger bulky PPh(3) ligands to protect the Pd-Pt core-geometry; (4) the 72 CO ligands consist of six bridging COs within each of the 12 pentagons in shell 4 that are coordinated to intershell metal atoms. SQUID magnetometry measurements showed a single-crystal sample of 1 to be diamagnetic over the entire temperature range of 10-300 K.
Organizational Forms of Matter: An Inorganic Super Fullerene and Keplerate Based on Molybdenum Oxide.

PubMed

Müller, Achim; Krickemeyer, Erich; Bögge, Hartmut; Schmidtmann, Marc; Peters, Frank

1998-12-31

Plato and Kepler would have been pleased. Despite the large number of atoms present the cluster anion 1 resembles an icosahedral-type structure. This represents definitively an unprecedented event in chemistry! The structure is made up of 12 {Mo 11 } fragments such that the fivefold symmetry axes are retained in the resulting spherical object. As an inscribed icosahedron can be recognized in the spherical shell of 1 (see picture), similarities with Kepler's famous shell model of the cosmos can be seen. © 1998 WILEY-VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany.
In-beam γ -ray spectroscopy of Mn 63

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baugher, T.; Gade, A.; Janssens, R. V. F.

2016-01-01

Background: Neutron-rich, even-mass chromium and iron isotopes approaching neutron number N = 40 have been important benchmarks in the development of shell-model effective interactions incorporating the effects of shell evolution in the exotic regime. Odd-mass manganese nuclei have received less attention, but provide important and complementary sensitivity to these interactions. Purpose: We report the observation of two new γ -ray transitions in 63 Mn , which establish the ( 9 / 2 - ) and ( 11 / 2 - ) levels on top of the previously known ( 7 / 2 - ) first-excited state. The lifetime for themore » ( 7 / 2 - ) and ( 9 / 2 - ) excited states were determined for the first time, while an upper limit could be established for the ( 11 / 2 - ) level. Method: Excited states in 63 Mn have been populated in inelastic scattering from a 9 Be target and in the fragmentation of 65 Fe . γ γ coincidence relationships were used to establish the decay level scheme. A Doppler line-shape analysis for the Doppler-broadened ( 7 / 2 - ) → 5 / 2 - , ( 9 / 2 - ) → ( 7 / 2 - ) , and ( 11 / 2 - ) → ( 9 / 2 - ) transitions was used to determine (limits for) the corresponding excited-state lifetimes. Results: The low-lying level scheme and the excited-state lifetimes were compared with large-scale shell-model calculations using different model spaces and effective interactions in order to isolate important aspects of shell evolution in this region of structural change. Conclusions: While the theoretical ( 7 / 2 - ) and ( 9 / 2 - ) excitation energies show little dependence on the model space, the calculated lifetime of the ( 7 / 2 - ) level and calculated energy of the ( 11 / 2 - ) level reveal the importance of including the neutron g 9 / 2 and d 5 / 2 orbitals in the model space. The LNPS effective shell-model interaction provides the best overall agreement with the new data.« less
Cooperativity in self-limiting equilibrium self-associating systems

NASA Astrophysics Data System (ADS)

Freed, Karl F.

2012-11-01

A wide variety of highly cooperative self-assembly processes in biological and synthetic systems involve the assembly of a large number (m) of units into clusters, with m narrowly peaked about a large size m0 ≫ 1 and with a second peak centered about the m = 1 unassembled monomers. While very specific models have been proposed for the assembly of, for example, viral capsids and core-shell micelles of ß-casein, no available theory describes a thermodynamically general mechanism for this double peaked, highly cooperative equilibrium assembly process. This study provides a general mechanism for these cooperative processes by developing a minimal Flory-Huggins type theory. Beginning from the simplest non-cooperative, free association model in which the equilibrium constant for addition of a monomer to a cluster is independent of cluster size, the new model merely allows more favorable growth for clusters of intermediate sizes. The theory is illustrated by computing the phase diagram for cases of self-assembly on cooling or heating and for the mass distribution of the two phases.
Investigation of the particle-core structure of odd-mass nuclei in the NpNn scheme

NASA Astrophysics Data System (ADS)

Bucurescu, D.; Cata, G.; Cutoiu, D.; Dragulescu, E.; Ivasu, M.; Zamfir, N. V.; Gizon, A.; Gizon, J.

1989-10-01

The NpNn scheme is applied to data related to collective band structures determined by the unique parity shell model orbitals in odd-A nuclei from the mass regions A≌80-100 and A≌130. Simple systematics are obtained which give a synthetic picture of the evolution of the particle-core coupling in these nuclear regions.
First and second energy derivative analyses for open-shell self-consistent field wavefunctions

NASA Astrophysics Data System (ADS)

Yamaguchi, Yukio; Schaefer, Henry F., III; Frenking, Gernot

A study of first and second derivatives of the orbital, electronic, nuclear and total energies for the self-consistent field (SCF) wavefunction has been applied to general open-shell SCF systems. The diagonal elements of the Lagrangian matrix for the general open-shell SCF wavefunction are adapted as the 'oŕbital' energies. The first and second derivatives of the orbital energies in terms of the normal coordinates are determined via the finite difference method, while those of the electronic, nuclear and total energies are obtained by analytical techniques. Using three low lying states of the CH2 and H2CO molecules as examples, it is demonstrated that the derivatives of the SCF energetic quantities with respect to the normal coordinates provide useful chemical information concerning the respective molecular structures and reactivities. The conventional concept of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been extended to the molecular vibrational motion, and the terminology of vibrationally active MOs (va-MOs), va-HOMO and va-LUMO has been introduced for each normal coordinate. The energy derivative analysis method may be used as a powerful semi-quantitative modelin understanding and interpreting various chemical phenomena.
Rotational and fine structure of open-shell molecules in nearly degenerate electronic states

NASA Astrophysics Data System (ADS)

Liu, Jinjun

2018-03-01

An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an asymmetric top, this spectroscopic model includes the energy separation between the two states due to difference potential and zero-point energy difference, as well as the spin-orbit (SO), Coriolis, and electron spin-molecular rotation (SR) interactions. Hamiltonian matrices are computed using orbitally and fully symmetrized case (a) and case (b) basis sets. Intensity formulae and selection rules for rotational transitions between a pair of nearly degenerate states and a nondegenerate state have also been derived using all four basis sets. It is demonstrated using real examples of free radicals that the fine structure of a single electronic state can be simulated with either a SR tensor or a combination of SO and Coriolis constants. The related molecular constants can be determined precisely only when all interacting levels are simulated simultaneously. The present study suggests that analysis of rotational and fine structure can provide quantitative insights into vibronic interactions and related effects.
Space Shuttle AFRSI OMS pod environment test using model 81-0 test fixture in the Ames Research Center 9x7-foot supersonic wind tunnel (OS-314A/B/C)

NASA Technical Reports Server (NTRS)

Collette, J. G. R.

1984-01-01

A test was conducted in the NASA/Ames Research Center 9x7-foot Supersonic Wind Tunnel to help resolve an anomaly that developed during the STS-6 orbiter flight wherein sections of the Advanced Flexible Reusable Surface Insulation (AFRSI) covering the OMS pods suffered some damage. A one-third scale two-dimensional shell structure model of an OMS pod cross-section was employed to support the test articles. These consisted of 15 AFRSI blanket panels form-fitted over the shell structures for exposure to simulated flight conditions. Of six baseline blankets, two were treated with special surface coatings. Two other panels were configured with AFRSI sections removed from the OV099 orbiter vehicle after the STS-6 flight. Seven additional specimens incorporated alternative designs and repairs. Following a series of surface pressure calibration runs, the specimens were exposed to simulated ascent and entry dynamic pressure profiles. Entry conditions included the use of a vortex generator to evaluate the effect of shed vortices on the AFRSI located in the area of concern.
X-RAY DIAGNOSTICS OF THERMAL CONDITIONS OF THE HOT PLASMAS IN THE CENTAURUS CLUSTER

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takahashi, I.; Makishima, K.; Kitaguchi, T.

2009-08-10

X-ray data of the Centaurus cluster, obtained with XMM-Newton for 45 ks, were analyzed. Deprojected EPIC spectra from concentric thin-shell regions were reproduced equally well by a single-phase plasma emission model, or by a two-phase model developed by ASCA, both incorporating cool (1.7-2.0 keV) and hot ({approx} 4 keV) plasma temperatures. However, EPIC spectra with higher statistics, accumulated over three-dimensional thick-shell regions, were reproduced better by the two-phase model than by the singe-phase one. Therefore, hot and cool plasma phases are inferred to co-exist in the cluster core region within {approx} 70 kpc. The iron and silicon abundances of themore » plasma were reconfirmed to increase significantly toward the center, while that of oxygen was consistent with being radially constant. The implied nonsolar abundance ratios explain away the previously reported excess X-ray absorption from the central region. Although an additional cool ({approx} 0.7 keV) emission was detected within {approx} 20 kpc of the center, the RGS data gave tight upper limits on any emission with temperatures below {approx} 0.5 keV. These results are compiled into a magnetosphere model, which interprets the cool phase as confined within closed magnetic loops anchored to the cD galaxy. When combined with the so-called Rosner-Tucker-Vaiana mechanism which applies to solar coronae, this model can potentially explain basic properties of the cool phase, including its temperature and thermal stability.« less
The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach.

PubMed

Rocha, Alexandre B; de Moura, Carlos E V

2011-12-14

Potential energy curves for inner-shell states of nitrogen and carbon dioxide molecules are calculated by inner-shell complete active space self-consistent field (CASSCF) method, which is a protocol, recently proposed, to obtain specifically converged inner-shell states at multiconfigurational level. This is possible since the collapse of the wave function to a low-lying state is avoided by a sequence of constrained optimization in the orbital mixing step. The problem of localization of K-shell states is revisited by calculating their energies at CASSCF level based on both localized and delocalized orbitals. The localized basis presents the best results at this level of calculation. Transition energies are also calculated by perturbation theory, by taking the above mentioned MCSCF function as zeroth order wave function. Values for transition energy are in fairly good agreement with experimental ones. Bond dissociation energies for N(2) are considerably high, which means that these states are strongly bound. Potential curves along ground state normal modes of CO(2) indicate the occurrence of Renner-Teller effect in inner-shell states. © 2011 American Institute of Physics
New insights into the origin and evolution of the old, metal-rich open cluster NGC 6791

NASA Astrophysics Data System (ADS)

Martinez-Medina, Luis A.; Gieles, Mark; Pichardo, Barbara; Peimbert, Antonio

2018-02-01

NGC 6791 is one of the most studied open clusters, it is massive (˜5000 M⊙), located at the solar circle, old (˜8 Gyr) and yet the most metal-rich cluster ([Fe/H] ≃ 0.4) known in the Milky Way. By performing an orbital analysis within a Galactic model including spiral arms and a bar, we found that it is plausible that NGC 6791 formed in the inner thin disc or in the bulge, and later displaced by radial migration to its current orbit. We apply different tools to simulate NGC 6791, including direct N-body summation in time-varying potentials, to test its survivability when going through different Galactic environments. In order to survive the 8-Gyr journey moving on a migrating orbit, NGC 6791 must have been more massive, M0 ≥ 5 × 104 M⊙, when formed. We find independent confirmation of this initial mass in the stellar mass function, which is observed to be flat; this can only be explained if the average tidal field strength experienced by the cluster is stronger than what it is at its current orbit. Therefore, the birth place and journeys of NGC 6791 are imprinted in its chemical composition, in its mass-loss and in its flat stellar mass function, supporting its origin in the inner thin disc or in the bulge.
Jovian Trojans: Orbital structures versus the WISE data

NASA Astrophysics Data System (ADS)

Rozehnal, Jakub; Broz, M.

2013-10-01

In this work, we study the relation between orbital characteristics of Jovian Trojans and their albedos and diameters as measured by the WISE/NEOWISE mission (Grav et al. 2011, 2012). In our previous work (Broz & Rozehnal 2011), we concluded that there is only one collisional family with parent body size larger than 100 km among Trojans, namely the Eurybates. This finding was based on the analysis of the observed size distributions, colour data from the Sloan Digital Sky Survey, and simulations of orbital evolution. The WISE albedos serve as an independent source of information which allows us to verify our previous results. We also update our database of suitable resonant elements (i.e. the libration amplidude D, eccentricity e, inclination I) of Trojans and we look for new (to-be-discovered) clusters by the Hierarchical Clustering Method. Using the WISE diameters, we can construct more precise size-frequency distributions of Trojans in both the leading/trailing clouds which we compare to SFD of the cluster(s) mentioned above. We then prepare a collisional model (based on the Boulder code, Morbidelli et al. 2009). Initial conditions of our model are based on an assumption that the Trojans were captured from a destabilised transplanetary disc while Jupiter jumped during its close encounter with a Neptune-mass planet - the so-called "jump capture" (Nesvorny et al. 2013). Within the framework of this model we try to constrain the age of the Eurybates family. The work of MB was supported by grant GACR 13-013085 of the Czech Science Foundation and the Research Programme MSM0021620860 of the Czech Ministry of Education.
AE 6: A model environment of trapped electrons for solar maximum

NASA Technical Reports Server (NTRS)

Teague, M. J.; Chan, K. W.; Vette, J. I.

1976-01-01

A projected inner zone electron model environment, AE 6, for the epoch 1980 is presented. It is intended to provide estimates of mission fluxes that spacecraft will encounter in the coming solar maximum years. AE 6 is presented by graphs of omnidirectional integral flux as a function of L shell, the ambient magnetic field B, and the energy E. Results of orbital integrations for altitudes from 150 n.m. to 18,000 n.m. are given for circular orbits with four different inclinations, using the AE 6 and the AE 4 solar maximum models for the inner and outer zones, respectively. The derivation of AE 6 is described, and a brief comparison is given of the radial profiles of equatorial fluxes from several related models. A short summary of the associated computer programs is included.
Stretched proton-neutron configurations in fp-shell nuclei (II). Systematics

NASA Astrophysics Data System (ADS)

von Neumann-Cosel, P.; Fister, U.; Jahn, R.; Schenk, P.; Trelle, T. K.; Wenzel, D.; Wienands, U.

1994-03-01

The systematics of the binding energies of stretched proton-neutron configurations ( f{7}/{2}, g{9}/{2}) 8 -, ( p{3}/{2}, g{9}/{2}) 6 -, ( g{9}/{2}, p{3}/{2}) 6- and ( g{9}/{2}) 29 + are studied over a wide range of f p-shell nuclei. The effective proton-neutron interaction energies deduced from the data are nearly constant for ( p{3}/{2}, g{9}/{2}) 6 -and ( g{9}/{2}) 29 + states while the ( f{7}/{2}, g{9}/{2}) 8 - configuration reveals an additional repulsive term proportional to the partial filling of the f{7}/{2} orbit in the target ground state. Two-body matrix elements are extracted. A crude shell model, which predicts that the excitation energy of a stretched state is equal to the sum of the single-particle energies, works well for the 6 - and 9 + states, but fails for the 8 - levels due to neglect of the additional interactions described above. The physics underlying the empirically introduced basic assumptions of the crude shell model is discussed. The binding energies are found to be linearly dependent on the mass number A and the isospin Tz component and are well described by the weak-coupling model of Bansal and French. The derived parameters agree with averaged values of a similar analysis for the single-particle states in the corresponding odd-even neighbours. The data indicate a significant change of the particle-hole energies with closure of the proton f{7}/{2} shell.
Clusters in nonsmooth oscillator networks

NASA Astrophysics Data System (ADS)

Nicks, Rachel; Chambon, Lucie; Coombes, Stephen

2018-03-01

For coupled oscillator networks with Laplacian coupling, the master stability function (MSF) has proven a particularly powerful tool for assessing the stability of the synchronous state. Using tools from group theory, this approach has recently been extended to treat more general cluster states. However, the MSF and its generalizations require the determination of a set of Floquet multipliers from variational equations obtained by linearization around a periodic orbit. Since closed form solutions for periodic orbits are invariably hard to come by, the framework is often explored using numerical techniques. Here, we show that further insight into network dynamics can be obtained by focusing on piecewise linear (PWL) oscillator models. Not only do these allow for the explicit construction of periodic orbits, their variational analysis can also be explicitly performed. The price for adopting such nonsmooth systems is that many of the notions from smooth dynamical systems, and in particular linear stability, need to be modified to take into account possible jumps in the components of Jacobians. This is naturally accommodated with the use of saltation matrices. By augmenting the variational approach for studying smooth dynamical systems with such matrices we show that, for a wide variety of networks that have been used as models of biological systems, cluster states can be explicitly investigated. By way of illustration, we analyze an integrate-and-fire network model with event-driven synaptic coupling as well as a diffusively coupled network built from planar PWL nodes, including a reduction of the popular Morris-Lecar neuron model. We use these examples to emphasize that the stability of network cluster states can depend as much on the choice of single node dynamics as it does on the form of network structural connectivity. Importantly, the procedure that we present here, for understanding cluster synchronization in networks, is valid for a wide variety of systems in biology, physics, and engineering that can be described by PWL oscillators.
Secondary ion mass spectra of gold super clusters up to 140000 Dalton

NASA Astrophysics Data System (ADS)

Feld, H.; Leute, A.; Rading, D.; Benninghoven, A.; Schmid, G.

1990-03-01

The bombardment of a two-shell gold complex (Au55(PPh3)12Cl6) with 10 keV Xe+-ions results in the formation of secondary ion masses up to 140000 u. These are by far the largest secondary ions observed under primary particle bombardment. The detection and identification of these ions with a Time-Of-Flight Secondary Ion Mass Spectrometer (TOF-SIMS) gives important information about the behavior of naked full-shell clusters. Au13 particles, generated from the Au55 cluster, serve as building blocks for a series of super-clusters up to (Au13)55. The results for keV-ion bombardment are compared to those for MeV-ion bombardment.
Study of clusters using negative ion photodetachment spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Yuexing

1995-12-01

The weak van der Waals interaction between an open-shell halogen atom and a closed-shell atom or molecule has been investigated using zero electron kinetic energy (ZEKE) spectroscopy. This technique is also applied to study the low-lying electronic states in GaAs and GaAs -. In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy.
Nanoclusters as a new family of high temperature superconductors (Conference Presentation)

NASA Astrophysics Data System (ADS)

Halder, Avik; Kresin, Vitaly V.

2017-03-01

Electrons in metal clusters organize into quantum shells, akin to atomic shells in the periodic table. Such nanoparticles are referred to as "superatoms". The electronic shell levels are highly degenerate giving rise to sharp peaks in the density of states, which can enable exceptionally strong electron pairing in certain clusters containing tens to hundreds of atoms. A spectroscopic investigation of size - resolved aluminum nanoclusters has revealed a sharp rise in the density of states near the Fermi level as the temperature decreases towards 100 K. The effect is especially prominent in the closed-shell "magic" cluster Al66 [1, 2]. The characteristics of this behavior are fully consistent with a pairing transition, implying a high temperature superconducting state with Tc < 100K. This value exceeds that of bulk aluminum by two orders of magnitude. As a new class of high-temperature superconductors, such metal nanocluster particles are promising building blocks for high-Tc materials, devices, and networks. ---------- 1. Halder, A., Liang, A., Kresin, V. V. A novel feature in aluminum cluster photoionization spectra and possibility of electron pairing at T 100K. Nano Lett 15, 1410 - 1413 (2015) 2. Halder, A., Kresin, V. V. A transition in the density of states of metal "superatom" nanoclusters and evidence for superconducting pairing at T 100K. Phys. Rev. B 92, 214506 (2015).

Rationalization of the solvation effects on the AtO+ ground-state change.

PubMed

Ayed, Tahra; Réal, Florent; Montavon, Gilles; Galland, Nicolas

2013-09-12

(211)At radionuclide is of considerable interest as a radiotherapeutic agent for targeted alpha therapy in nuclear medicine, but major obstacles remain because the basic chemistry of astatine (At) is not well understood. The AtO(+) cationic form might be currently used for (211)At-labeling protocols in aqueous solution and has proved to readily react with inorganic/organic ligands. But AtO(+) reactivity must be hindered at first glance by spin restriction quantum rules: the ground state of the free cation has a dominant triplet character. Investigating AtO(+) clustered with an increasing number of water molecules and using various flavors of relativistic quantum methods, we found that AtO(+) adopts in solution a Kramers restricted closed-shell configuration resembling a scalar-relativistic singlet. The ground-state change was traced back to strong interactions, namely, attractive electrostatic interactions and charge transfer, with water molecules of the first solvation shell that lift up the degeneracy of the frontier π* molecular orbitals (MOs). This peculiarity brings an alternative explanation to the highly variable reproducibility reported for some astatine reactions: depending on the production protocols (with distillation in gas-phase or "wet chemistry" extraction), (211)At may or may not readily react.
Silanol-assisted carbinolamine formation in an amine-functionalized mesoporous silica surface: Theoretical investigation by fragmentation methods

DOE PAGES

de Lima Batista, Ana P.; Zahariev, Federico; Slowing, Igor I.; ...

2015-12-15

The aldol reaction catalyzed by an amine-substituted mesoporous silica nanoparticle (amine-MSN) surface was investigated using a large molecular cluster model (Si 392O 958C 6NH 361) combined with the surface integrated molecular orbital/molecular mechanics (SIMOMM) and fragment molecular orbital (FMO) methods. Three distinct pathways for the carbinolamine formation, the first step of the amine-catalyzed aldol reaction, are proposed and investigated in order to elucidate the role of the silanol environment on the catalytic capability of the amine-MSN material. Here the computational study reveals that the most likely mechanism involves the silanol groups actively participating in the reaction, forming and breaking covalentmore » bonds in the carbinolamine step. Furthermore, the active participation of MSN silanol groups in the reaction mechanism leads to a significant reduction in the overall energy barrier for the carbinolamine formation. In addition, a comparison between the findings using a minimal cluster model and the Si 392O 958C 6NH 361 cluster suggests that the use of larger models is important when heterogeneous catalysis problems are the target.« less
Alkali-ion microsolvation with benzene molecules.

PubMed

Marques, J M C; Llanio-Trujillo, J L; Albertí, M; Aguilar, A; Pirani, F

2012-05-24

The target of this investigation is to characterize by a recently developed methodology, the main features of the first solvation shells of alkaline ions in nonpolar environments due to aromatic rings, which is of crucial relevance to understand the selectivity of several biochemical phenomena. We employ an evolutionary algorithm to obtain putative global minima of clusters formed with alkali-ions (M(+)) solvated with n benzene (Bz) molecules, i.e., M(+)-(Bz)(n). The global intermolecular interaction has been decomposed in Bz-Bz and in M(+)-Bz contributions, using a potential model based on different decompositions of the molecular polarizability of benzene. Specifically, we have studied the microsolvation of Na(+), K(+), and Cs(+) with benzene molecules. Microsolvation clusters up to n = 21 benzene molecules are involved in this work and the achieved global minimum structures are reported and discussed in detail. We observe that the number of benzene molecules allocated in the first solvation shell increases with the size of the cation, showing three molecules for Na(+) and four for both K(+) and Cs(+). The structure of this solvation shell keeps approximately unchanged as more benzene molecules are added to the cluster, which is independent of the ion. Particularly stable structures, so-called "magic numbers", arise for various nuclearities of the three alkali-ions. Strong "magic numbers" appear at n = 2, 3, and 4 for Na(+), K(+), and Cs(+), respectively. In addition, another set of weaker "magic numbers" (three per alkali-ion) are reported for larger nuclearities.
Orbital magnetism: pros and cons for enhancing the cluster magnetism.

PubMed

Andriotis, Antonis N; Menon, Madhu

2004-07-09

The discrepancy seen in the experimental and theoretical results on the magnetic moment of a small magnetic cluster has been attributed to the contribution arising from orbital magnetism. In this Letter we show that the magnetic states with large orbital magnetic moment are not always energetically favorable; they could, however, be realizable by coating the cluster or deposing it on appropriate substrates. More importantly, our work shows that the crucial factors that determine the cluster magnetism are found to be the intrinsic, and consequently, the extrinsic properties of the constituent atoms of the cluster.
Wobbled electronic properties of lithium clusters: Deterministic approach through first principles

NASA Astrophysics Data System (ADS)

Kushwaha, Anoop Kumar; Nayak, Saroj Kumar

2018-03-01

The innate tendency to form dendritic growth promoted through cluster formation leading to the failure of a Li-ion battery system have drawn significant attention of the researchers towards the effective destabilization of the cluster growth through selective implementation of electrolytic media such as acetonitrile (MeCN). In the present work, using first principles density functional theory and continuum dielectric model, we have investigated the origin of oscillatory nature of binding energy per atom of Lin (n ≤ 8) under the influence of MeCN. In the gas phase, we found that static mean polarizability is strongly correlated with binding energy and shows oscillatory nature with cluster size due to the open shell of Lin cluster. However, in acetonitrile medium, the binding energy has been correlated with electrostatic Lin -MeCN interaction and it has been found that both of them possess wobbled behavior characterized by the cluster size.
Stabilizing ultrasmall Au clusters for enhanced photoredox catalysis.

PubMed

Weng, Bo; Lu, Kang-Qiang; Tang, Zichao; Chen, Hao Ming; Xu, Yi-Jun

2018-04-18

Recently, loading ligand-protected gold (Au) clusters as visible light photosensitizers onto various supports for photoredox catalysis has attracted considerable attention. However, the efficient control of long-term photostability of Au clusters on the metal-support interface remains challenging. Herein, we report a simple and efficient method for enhancing the photostability of glutathione-protected Au clusters (Au GSH clusters) loaded on the surface of SiO 2 sphere by utilizing multifunctional branched poly-ethylenimine (BPEI) as a surface charge modifying, reducing and stabilizing agent. The sequential coating of thickness controlled TiO 2 shells can further significantly improve the photocatalytic efficiency, while such structurally designed core-shell SiO 2 -Au GSH clusters-BPEI@TiO 2 composites maintain high photostability during longtime light illumination conditions. This joint strategy via interfacial modification and composition engineering provides a facile guideline for stabilizing ultrasmall Au clusters and rational design of Au clusters-based composites with improved activity toward targeting applications in photoredox catalysis.
Are Pericentric Inversions Reorganizing Wedge Shell Genomes?

PubMed Central

García-Souto, Daniel; Pérez-García, Concepción

2017-01-01

Wedge shells belonging to the Donacidae family are the dominant bivalves in exposed beaches in almost all areas of the world. Typically, two or more sympatric species of wedge shells differentially occupy intertidal, sublittoral, and offshore coastal waters in any given locality. A molecular cytogenetic analysis of two sympatric and closely related wedge shell species, Donax trunculus and Donax vittatus, was performed. Results showed that the karyotypes of these two species were both strikingly different and closely alike; whilst metacentric and submetacentric chromosome pairs were the main components of the karyotype of D. trunculus, 10–11 of the 19 chromosome pairs were telocentric in D. vittatus, most likely as a result of different pericentric inversions. GC-rich heterochromatic bands were present in both species. Furthermore, they showed coincidental 45S ribosomal RNA (rRNA), 5S rRNA and H3 histone gene clusters at conserved chromosomal locations, although D. trunculus had an additional 45S rDNA cluster. Intraspecific pericentric inversions were also detected in both D. trunculus and D. vittatus. The close genetic similarity of these two species together with the high degree of conservation of the 45S rRNA, 5S rRNA and H3 histone gene clusters, and GC-rich heterochromatic bands indicate that pericentric inversions contribute to the karyotype divergence in wedge shells. PMID:29215567
DOE Office of Scientific and Technical Information (OSTI.GOV)

Jaganathen, Y.; Betan, R. M. Id; Michel, N.

Background: The structure of weakly bound and unbound nuclei close to particle drip lines is one of the major science drivers of nuclear physics. A comprehensive understanding of these systems goes beyond the traditional configuration interaction approach formulated in the Hilbert space of localized states (nuclear shell model) and requires an open quantum system description. The complex-energy Gamow shell model (GSM) provides such a framework as it is capable of describing resonant and nonresonant many-body states on equal footing. Purpose: To make reliable predictions, quality input is needed that allows for the full uncertainty quantification of theoretical results. In thismore » study, we carry out the optimization of an effective GSM (one-body and two-body) interaction in the psdf-shell-model space. The resulting interaction is expected to describe nuclei with 5 ≤ A ≲ 12 at the p-sd-shell interface. Method: The one-body potential of the 4He core is modeled by a Woods-Saxon + spin-orbit + Coulomb potential, and the finite-range nucleon-nucleon interaction between the valence nucleons consists of central, spin-orbit, tensor, and Coulomb terms. The GSM is used to compute key fit observables. The χ 2 optimization is performed using the Gauss-Newton algorithm augmented by the singular value decomposition technique. The resulting covariance matrix enables quantification of statistical errors within the linear regression approach. Results: The optimized one-body potential reproduces nucleon- 4He scattering phase shifts up to an excitation energy of 20 MeV. The two-body interaction built on top of the optimized one-body field is adjusted to the bound and unbound ground-state binding energies and selected excited states of the helium, lithium, and beryllium isotopes up to A = 9 . A very good agreement with experimental results was obtained for binding energies. First applications of the optimized interaction include predictions for two-nucleon correlation densities and excitation spectra of light nuclei with quantified uncertainties. In conclusion: The new interaction will enable comprehensive and fully quantified studies of structure and reactions aspects of nuclei from the psd region of the nuclear chart.« less
From the Superatom Model to a Diverse Array of Super-Elements: A Systematic Study of Dopant Influence on the Electronic Structure of Thiolate-Protected Gold Clusters.

PubMed

Schacht, Julia; Gaston, Nicola

2016-10-18

The electronic properties of doped thiolate-protected gold clusters are often referred to as tunable, but their study to date, conducted at different levels of theory, does not allow a systematic evaluation of this claim. Here, using density functional theory, the applicability of the superatomic model to these clusters is critically evaluated, and related to the degree of structural distortion and electronic inhomogeneity in the differently doped clusters, with dopant atoms Pd, Pt, Cu, and Ag. The effect of electron number is systematically evaluated by varying the charge on the overall cluster, and the nominal number of delocalized electrons, employed in the superatomic model, is compared to the numbers obtained from Bader analysis of individual atomic charges. We find that the superatomic model is highly applicable to all of these clusters, and is able to predict and explain the changing electronic structure as a function of charge. However, significant perturbations of the model arise due to doping, due to distortions of the core structure of the Au 13 [RS(AuSR) 2 ] 6 - cluster. In addition, analysis of the electronic structure indicates that the superatomic character is distributed further across the ligand shell in the case of the doped clusters, which may have implications for the self-assembly of these clusters into materials. The prediction of appropriate clusters for such superatomic solids relies critically on such quantitative analysis of the tunability of the electronic structure. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Architecture in outer space. [multilayer shell systems filled with gas

NASA Technical Reports Server (NTRS)

Pokrovskiy, G. I.

1974-01-01

Mulilayer thin film structures consisting of systems of shells filled with gas at some pressure are recommended for outer space structures: Large mirrors to collect light and radio waves, protection against meteoric impact and damage, and for connectors between state space stations in the form of orbital rings. It is projected that individual orbital rings will multiply and completely seal a star trapping its high temperature radiation and transforming it into low temperature infrared and short wave radio emission; this radiation energy could be utilized for technological and biological processes.
Pinwheel Nebula around WR 98a.

PubMed

Monnier; Tuthill; Danchi

1999-11-10

We present the first near-infrared images of the dusty Wolf-Rayet star WR 98a. Aperture-masking interferometry has been utilized to recover images at the diffraction limit of the Keck I telescope, less, similar50 mas at 2.2 µm. Multiepoch observations spanning about 1 yr have resolved the dust shell into a "pinwheel" nebula, the second example of a new class of dust shell first discovered around WR 104 by Tuthill, Monnier, & Danchi. Interpreting the collimated dust outflow in terms of an interacting winds model, the binary orbital parameters and apparent wind speed are derived: a period of 565+/-50 days, a viewing angle of 35&j0;+/-6 degrees from the pole, and a wind speed of 99+/-23 mas yr-1. This period is consistent with a possible approximately 588 day periodicity in the infrared light curve, linking the photometric variation to the binary orbit. Important implications for binary stellar evolution are discussed by identifying WR 104 and WR 98a as members of a class of massive, short-period binaries whose orbits were circularized during a previous red supergiant phase. The current component separation in each system is similar to the diameter of a red supergiant, which indicates that the supergiant phase was likely terminated by Roche lobe overflow, leading to the present Wolf-Rayet stage.
Visualisation and orbital-free parametrisation of the large-Z scaling of the kinetic energy density of atoms

NASA Astrophysics Data System (ADS)

Cancio, Antonio C.; Redd, Jeremy J.

2017-03-01

The scaling of neutral atoms to large Z, combining periodicity with a gradual trend to homogeneity, is a fundamental probe of density functional theory, one that has driven recent advances in understanding both the kinetic and exchange-correlation energies. Although research focus is normally upon the scaling of integrated energies, insights can also be gained from energy densities. We visualise the scaling of the positive-definite kinetic energy density (KED) in closed-shell atoms, in comparison to invariant quantities based upon the gradient and Laplacian of the density. We notice a striking fit of the KED within the core of any atom to a gradient expansion using both the gradient and the Laplacian, appearing as an asymptotic limit around which the KED oscillates. The gradient expansion is qualitatively different from that derived from first principles for a slowly varying electron gas and is correlated with a nonzero Pauli contribution to the KED near the nucleus. We propose and explore orbital-free meta-GGA models for the kinetic energy to describe these features, with some success, but the effects of quantum oscillations in the inner shells of atoms make a complete parametrisation difficult. We discuss implications for improved orbital-free description of molecular properties.
Structural, stability, and vibrational properties of BinPm clusters

NASA Astrophysics Data System (ADS)

Shen, Wanting; Han, Lihong; Liang, Dan; Zhang, Chunfang; Ruge, Quhe; Wang, Shumin; Lu, Pengfei

2018-04-01

An in-depth investigation is performed on stability mechanisms, electronic and optical properties of III-V semiconductor vapor phases clusters. First principles electronic structure calculations of CAM-B3LYP are performed on neutral BinPm (n + m ≤ 14) clusters. The geometrical evolution of all stable structures remains amorphous as the clusters size increases. Binding energies (BEs), energy gains and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps confirm that all four-atom structures of BinPm clusters have more stable optical properties. Orbitals composition and vibrational spectra of stable clusters are analyzed. Our calculations will contribute to the study of diluted bismuth alloys and compounds.
Ab initio Bogoliubov coupled cluster theory for open-shell nuclei

DOE PAGES

Signoracci, Angelo J.; Duguet, Thomas; Hagen, Gaute; ...

2015-06-29

Background: Ab initio many-body methods have been developed over the past 10 yr to address closed-shell nuclei up to mass A≈130 on the basis of realistic two- and three-nucleon interactions. A current frontier relates to the extension of those many-body methods to the description of open-shell nuclei. Several routes to address open-shell nuclei are currently under investigation, including ideas that exploit spontaneous symmetry breaking. Purpose: Singly open-shell nuclei can be efficiently described via the sole breaking of U(1) gauge symmetry associated with particle-number conservation as a way to account for their superfluid character. While this route was recently followed withinmore » the framework of self-consistent Green's function theory, the goal of the present work is to formulate a similar extension within the framework of coupled cluster theory. Methods: We formulate and apply Bogoliubov coupled cluster (BCC) theory, which consists of representing the exact ground-state wave function of the system as the exponential of a quasiparticle excitation cluster operator acting on a Bogoliubov reference state. Equations for the ground-state energy and the cluster amplitudes are derived at the singles and doubles level (BCCSD) both algebraically and diagrammatically. The formalism includes three-nucleon forces at the normal-ordered two-body level. The first BCC code is implemented in m scheme, which will permit the treatment of doubly open-shell nuclei via the further breaking of SU(2) symmetry associated with angular momentum conservation. Results: Proof-of-principle calculations in an N max=6 spherical harmonic oscillator basis for 16,18O and 18Ne in the BCCD approximation are in good agreement with standard coupled cluster results with the same chiral two-nucleon interaction, while 20O and 20Mg display underbinding relative to experiment. The breaking of U(1) symmetry, monitored by computing the variance associated with the particle-number operator, is relatively constant for all five nuclei, in both the Hartree-Fock-Bogoliubov and BCCD approximations. Conclusions: The newly developed many-body formalism increases the potential span of ab initio calculations based on single-reference coupled cluster techniques tremendously, i.e., potentially to reach several hundred additional midmass nuclei. The new formalism offers a wealth of potential applications and further extensions dedicated to the description of ground and excited states of open-shell nuclei. Short-term goals include the implementation of three-nucleon forces at the normal-ordered two-body level. Midterm extensions include the approximate treatment of triples corrections and the development of the equation-of-motion methodology to treat both excited states and odd nuclei. Long-term extensions include exact restoration of U(1) and SU(2) symmetries.« less
Computational studies of the 2D self-assembly of bacterial microcompartment shell proteins

NASA Astrophysics Data System (ADS)

Mahalik, Jyoti; Brown, Kirsten; Cheng, Xiaolin; Fuentes-Cabrera, Miguel

Bacterial microcomartments (BMCs) are subcellular organelles that exist within wide variety of bacteria and function like nano-reactors. Among the different types of BMCs known, the carboxysome has been studied the most. The carboxysomes plays an important role in the transport of metabolites across its outer proteinaceous shell. Plenty of studies have investigated the structure of this shell, yet little is known about its self-assembly . Understanding the self-assembly process of BMCs' shell might allow disrupting their functioning and designing new synthetic nano-reactors. We have investigated the self-assembly process of a major protein component of the carboxysome's shell using a Monte Carlo technique that employed a coarse-grained protein model that was calibrated with the all-atomistic potential of mean force. The simulations reveal that this protein self-assembles into clusters that resemble what were seen experimentally in 2D layers. Further analysis of the simulation results suggests that the 2D self-assembly of carboxysome's facets is driven by nucleation-growth process, which in turn could play an important role in the hierarchical self-assembly of BMCs' shell in general. 1. Science Undergraduate Laboratory Internships, ORNL 2. Oak Ridge Leadership Computing Facility, ORNL.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Finzel, Kati, E-mail: kati.finzel@liu.se

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possiblemore » to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.« less
Evolution of the Debris Cloud Generated by the Fengyun-1C Fragmentation Event

NASA Technical Reports Server (NTRS)

Pardini, Carmen; Anselmo, Luciano

2007-01-01

The cloud of cataloged debris produced in low earth orbit by the fragmentation of the Fengyun-1C spacecraft was propagated for 15 years, taking into account all relevant perturbations. Unfortunately, the cloud resulted to be very stable, not suffering substantial debris decay during the time span considered. The only significant short term evolution was the differential spreading of the orbital planes of the fragments, leading to the formation of a debris shell around the earth approximately 7-8 months after the breakup, and the perigee precession of the elliptical orbits. Both effects will render the shell more "isotropic" in the coming years. The immediate consequence of the Chinese anti-satellite test, carried out in an orbital regime populated by many important operational satellites, was to increase significantly the probability of collision with man-made debris. For the two Italian spacecraft launched in the first half of 2007, the collision probability with cataloged objects increased by 12% for AGILE, in equatorial orbit, and by 38% for COSMO-SkyMed 1, in sun-synchronous orbit.
Coulomb energy differences in isobaric multiplets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lenzi, S. M.; Farnea, E.; Bazzacco, D.

2007-02-12

By comparing the excitation energies of analogue states in isobaric multiplets, several nuclear structure properties can be studied as a function of the angular momentum up to high spin states. In particular, the mirror nuclei 35Ar and 35Cl show large differences between the excitation energies of analogue negative-parity states at high spin, confirming the important contribution of the relativistic electromagnetic spin-orbit interaction to the Coulomb energy. The single-particle character of the configuration of these states is reproduced with very good accuracy by shell model calculations in the sd and pf shells valence space. In addition, evidence of isospin mixing ismore » deduced from the El transitions linking positive and negative parity states.« less
Fabrication of Silica-Coated Hollow Carbon Nanospheres Encapsulating Fe3O4 Cluster for Magnetical and MR Imaging Guided NIR Light Triggering Hyperthermia and Ultrasound Imaging.

PubMed

Huang, Yun-Kai; Su, Chia-Hao; Chen, Jiu-Jeng; Chang, Chun-Ting; Tsai, Yu-Hsin; Syu, Sheng-Fu; Tseng, Tsu-Ting; Yeh, Chen-Sheng

2016-06-15

Iron oxide nanoparticles (IONPs)-carbon (C) hybrid zero-dimensional nanostructures normally can be categorized into core-shell and yolk-shell architectures. Although IONP-C is a promising theranostic nanoagent, the in vivo study has surprisingly been less described. In addition, little effort has strived toward the fabrication of yolk-shell compared to the core-shell structures. In this context, we synthesized a yolk-shell type of the silica-coated hollow carbon nanospheres encapsulating IONPs cluster, which can be dispersed in aqueous solution for systemic studies in vivo, via the preparation involving the mixed micellization, polymerization/hollowing, sol-gel (hydration-condensation), and pyrolysis processes. Through a surface modification of the polyethylenimine followed by the sol-gel process, the silica shell coating was able to escape from condensing and sintering courses resulting in aggregation, due to the annealing. Not limited to the well-known functionalities in magnetical targeting and magnetic resonance (MR) imaging for IONP-C hybrid structures, we expanded this yolk-shell NPs as a near-infrared (NIR) light-responsive echogenic nanoagent giving an enhanced ultrasound imaging. Overall, we fabricated the NIR sensitive yolk-shell IONP-C to activate ultrasound imaging and photothermal ablation under magnetically and MR imaging guided therapy.
Flow-Mediated Stem Cell Labeling with Superparamagnetic Iron Oxide Nanoparticle Clusters

PubMed Central

Shkumatov, Artem; Lai, Mei-Hsiu; Smith, Cartney E.; Rich, Max; Kong, Hyunjoon

2013-01-01

This study presents a strategy to enhance the uptake of superparamagnetic iron oxide nanoparticle (SPIO) clusters by manipulating the cellular mechanical environment. Specifically, stem cells exposed to an orbital flow ingested almost two-fold greater amount of SPIO clusters than those cultured statically. Improvements in MR contrast were subsequently achieved for labeled cells in collagen gels and a mouse model. Overall, this strategy will serve to improve the efficiency of cell tracking and therapies. PMID:24033276

Electronic spectrum of the UO and UO(+) molecules.

PubMed

Tyagi, Rajni; Zhang, Zhiyong; Pitzer, Russell M

2014-12-18

Electronic theory calculations are applied to the study of the UO molecule and the UO(+) ion. Relativistic effective core potentials are used along with the accompanying valence spin-orbit operators. Polarized double-ς and triple-ς basis sets are used. Molecular orbitals are obtained from state-averaged multiconfiguration self-consistent field calculations and then used in multireference spin-orbit configuration interaction calculations with a number of millions of terms. The ground state of UO has open shells of 5f(3)7s(1), angular momentum Ω = 4, and a spin-orbit-induced avoided crossing near the equilibrium internuclear distance. Many UO excited states are studied with rotational constants, intensities, and experimental comparisons. The ground state of UO(+) is of 5f(3) nature with Ω = 9/2. Many UO(+) excited states are also studied. The open-shell nature of both UO and UO(+) leads to many low-lying excited states.
Experiments on vibration control of a piezoelectric laminated paraboloidal shell

NASA Astrophysics Data System (ADS)

Yue, Honghao; Lu, Yifan; Deng, Zongquan; Tzou, Hornsen

2017-01-01

A paraboloidal shell plays a key role in aerospace and optical structural systems applied to large optical reflector, communications antenna, rocket fairing, missile radome, etc. Due to the complexity of analytical procedures, an experimental study of active vibration control of a piezoelectric laminated paraboloidal shell by positive position feedback is carried out. Sixteen PVDF patches are laminated inside and outside of the shell, in which eight of them are used as sensors and eight as actuators to control the vibration of the first two natural modes. Lower natural frequencies and vibration modes of the paraboloidal shell are obtained via the frequency response function analysis by Modal VIEW software. A mathematical model of the control system is formulated by means of parameter identification. The first shell mode is controlled as well as coupled the first and second modes based on the positive position feedback (PPF) algorithm. To minimize the control energy consumption in orbit, an adaptive modal control method is developed in this study by using the PPF in laboratory experiments. The control system collects vibration signals from the piezoelectric sensors to identify location(s) of the largest vibration amplitudes and then select the best two from eight PVDF actuators to apply control forces so that the modal vibration suppression could be accomplished adaptively and effectively.
Revealing weak spin-orbit coupling effects on charge carriers in a π -conjugated polymer

NASA Astrophysics Data System (ADS)

Malissa, H.; Miller, R.; Baird, D. L.; Jamali, S.; Joshi, G.; Bursch, M.; Grimme, S.; van Tol, J.; Lupton, J. M.; Boehme, C.

2018-04-01

We measure electrically detected magnetic resonance on organic light-emitting diodes made of the polymer poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] at room temperature and high magnetic fields where spectral broadening of the resonance due to spin-orbit coupling (SOC) exceeds that due to the local hyperfine fields. Density-functional-theory calculations on an open-shell model of the material reveal g -tensors of charge-carrier spins in the lowest unoccupied (electron) and highest occupied (hole) molecular orbitals. These tensors are used for simulations of magnetic resonance line shapes. Besides providing the first quantification and direct observation of SOC effects on charge-carrier states in these weakly SO-coupled hydrocarbons, this procedure demonstrates that spin-related phenomena in these materials are fundamentally monomolecular in nature.
Koopmans' theorem in the Hartree-Fock method. General formulation

NASA Astrophysics Data System (ADS)

Plakhutin, Boris N.

2018-03-01

This work presents a general formulation of Koopmans' theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with arbitrary orbital occupancies and total electronic spin including orbitally degenerate (OD) systems. The new formulation is based on the full set of variational conditions imposed upon the HF orbitals by the variational principle for the total energy and the conditions imposed by KT on the orbitals of an ionized electronic shell [B. N. Plakhutin and E. R. Davidson, J. Chem. Phys. 140, 014102 (2014)]. Based on these conditions, a general form of the restricted open-shell HF method is developed, whose eigenvalues (orbital energies) obey KT for the whole energy spectrum. Particular attention is paid to the treatment of OD systems, for which the new method gives a number of unexpected results. For example, the present method gives four different orbital energies for the triply degenerate atomic level 2p in the second row atoms B to F. Based on both KT conditions and a parallel treatment of atoms B to F within a limited configuration interaction approach, we prove that these four orbital energies, each of which is triply degenerate, are related via KT to the energies of different spin-dependent ionization and electron attachment processes (2p)N → (2p ) N ±1. A discussion is also presented of specific limitations of the validity of KT in the HF method which arise in OD systems. The practical applicability of the theory is verified by comparing KT estimates of the ionization potentials I2s and I2p for the second row open-shell atoms Li to F with the relevant experimental data.
Nanoparticle formation of deposited Agn-clusters on free-standing graphene

NASA Astrophysics Data System (ADS)

Al-Hada, M.; Peters, S.; Gregoratti, L.; Amati, M.; Sezen, H.; Parisse, P.; Selve, S.; Niermann, T.; Berger, D.; Neeb, M.; Eberhardt, W.

2017-11-01

Size-selected Agn-clusters on unsupported graphene of a commercial Quantifoil sample have been investigated by surface and element-specific techniques such as transmission electron microscopy (TEM), spatially-resolved inner-shell X-ray photoelectron spectroscopy (XPS) and Auger electron spectroscopy (AES). An agglomeration of the highly mobile clusters into nm-sized Ag-nanodots of 2-3 nm is observed. Moreover, crystalline as well as non-periodic fivefold symmetric structures of the Ag-nanoparticles are evident by high-resolution TEM. Using a lognormal size-distribution as revealed by TEM, the measured positive binding energy shift of the air-exposed Ag-nanodots can be explained by the size-dependent dynamical liquid-drop model.
Nuclear structure studies performed using the (18O,16O) two-neutron transfer reactions

NASA Astrophysics Data System (ADS)

Carbone, D.; Agodi, C.; Cappuzzello, F.; Cavallaro, M.; Ferreira, J. L.; Foti, A.; Gargano, A.; Lenzi, S. M.; Linares, R.; Lubian, J.; Santagati, G.

2018-02-01

Excitation energy spectra and absolute cross section angular distributions were measured for the 13C(18O,16O)15C two-neutron transfer reaction at 84 MeV incident energy. This reaction selectively populates two-neutron configurations in the states of the residual nucleus. Exact finite-range coupled reaction channel calculations are used to analyse the data. Two approaches are discussed: the extreme cluster and the newly introduced microscopic cluster. The latter makes use of spectroscopic amplitudes in the centre of mass reference frame, derived from shell-model calculations using the Moshinsky transformation brackets. The results describe well the experimental cross section and highlight cluster configurations in the involved wave functions.
A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

While diabatic approaches are ubiquitous for the understanding of electron-transfer reactions and have been mooted as being of general relevance, alternate applications have not been able to unify the same wide range of observed spectroscopic and kinetic properties. The cause of this is identified as the fundamentally different orbital configurations involved: charge-transfer phenomena involve typically either 1 or 3 electrons in two orbitals whereas most reactions are typically closed shell. As a result, two vibrationally coupled electronic states depict charge-transfer scenarios whereas three coupled states arise for closed-shell reactions of non-degenerate molecules and seven states for the reactions implicated in the aromaticity of benzene. Previous diabatic treatments of closed-shell processes have considered only two arbitrarily chosen states as being critical, mapping these states to those for electron transfer. We show that such effective two-state diabatic models are feasible but involve renormalized electronic coupling and vibrational coupling parameters, with this renormalization being property dependent. With this caveat, diabatic models are shown to provide excellent descriptions of the spectroscopy and kinetics of the ammonia inversion reaction, proton transfer in N2H7(+), and aromaticity in benzene. This allows for the development of a single simple theory that can semi-quantitatively describe all of these chemical phenomena, as well as of course electron-transfer reactions. It forms a basis for understanding many technologically relevant aspects of chemical reactions, condensed-matter physics, chemical quantum entanglement, nanotechnology, and natural or artificial solar energy capture and conversion.
Comparison of Orbital Parameters for GEO Debris Predicted by LEGEND and Observed by MODEST: Can Sources of Orbital Debris be Identified?

NASA Technical Reports Server (NTRS)

Barker, Edwin S.; Matney, M. J.; Liou, J.-C.; Abercromby, K. J.; Rodriquez, H. M.; Seitzer, P.

2006-01-01

Since 2002 the National Aeronautics and Space Administration (NASA) has carried out an optical survey of the debris environment in the geosynchronous Earth-orbit (GEO) region with the Michigan Orbital Debris Survey Telescope (MODEST) in Chile. The survey coverage has been similar for 4 of the 5 years allowing us to follow the orbital evolution of Correlated Targets (CTs), both controlled and un-controlled objects, and Un-Correlated Targets (UCTs). Under gravitational perturbations the distributions of uncontrolled objects, both CTs and UCTs, in GEO orbits will evolve in predictable patterns, particularly evident in the inclination and right ascension of the ascending node (RAAN) distributions. There are several clusters (others have used a "cloud" nomenclature) in observed distributions that show evolution from year to year in their inclination and ascending node elements. However, when MODEST is in survey mode (field-of-view approx.1.3deg) it provides only short 5-8 minute orbital arcs which can only be fit under the assumption of a circular orbit approximation (ACO) to determine the orbital parameters. These ACO elements are useful only in a statistical sense as dedicated observing runs would be required to obtain sufficient orbital coverage to determine a set of accurate orbital elements and then to follow their evolution. Identification of the source(s) for these "clusters of UCTs" would be advantageous to the overall definition of the GEO orbital debris environment. This paper will set out to determine if the ACO elements can be used to in a statistical sense to identify the source of the "clustering of UCTs" roughly centered on an inclination of 12deg and a RAAN of 345deg. The breakup of the Titan 3C-4 transtage on February 21, 1992 has been modeled using NASA s LEGEND (LEO-to-GEO Environment Debris) code to generate a GEO debris cloud. Breakup fragments are created based on the NASA Standard Breakup Model (including fragment size, area-to-mass (A/M), and delta-V distributions). Once fragments are created, they are propagated forward in time with a subroutine GEOPROP. Perturbations included in GEOPROP are those due to solar/lunar gravity, radiation pressure, and major geopotential terms. The question to be addressed: are the UCTs detected by MODEST in this inclination/RAAN region related to the Titan 3C-4 breakup? Discussion will include the observational biases in attempting to detect a specific, uncontrolled target during given observing session. These restrictions include: (1) the length of the observing session which is 8 hours or less at any given date or declination; (2) the assumption of ACO elements for detected object when the breakup model predicts debris with non-zero eccentricities; (3) the size and illumination or brightness of the debris predicted by the model and the telescope/sky limiting magnitude.
Coupled Attitude and Orbit Dynamics and Control in Formation Flying Systems

NASA Technical Reports Server (NTRS)

Xu, Yun-Jun; Fitz-Coy, Norman; Mason, Paul

2003-01-01

Formation flying systems can range from global constellations offering extended service coverage to clusters of highly coordinated vehicles that perform distributed sensing. Recently, the use of groups of micro-satellites in the areas of near Earth explorations, deep space explorations, and military applications has received considerable attention by researchers and practitioners. To date, most proposed control strategies are based on linear models (e.g., Hill-Clohessy-Wiltshire equations) or nonlinear models that are restricted to circular reference orbits. Also, all models in the literature are uncoupled between relative position and relative attitude. In this paper, a generalized dynamic model is proposed. The reference orbit is not restricted to the circular case. In this formulation, the leader or follower satellite can be in either a circular or an elliptic orbit. In addition to maintaining a specified relative position, the satellites are also required to maintain specified relative attitudes. Thus the model presented couples vehicle attitude and orbit requirements. Orbit perturbations are also included. In particular, the J(sub 2) effects are accounted in the model. Finally, a sliding mode controller is developed and used to control the relative attitude of the formation and the simulation results are presented.
Super-massive binary black holes in galaxies. Dynamical models and observed structures in Arp 5, 87, 214, 240, and NGC 4027, 6946

NASA Astrophysics Data System (ADS)

Anosova, Joanna P.

2017-06-01

On 14 Sept, 2015 The LIGO reported the first direct detection of gravitational waves and the first direct observation of a binary black hole. These observations demonstrate the existence of binary black holes in stellar systems predicted by Einstein in his general theory of relativity a century earlier.A lot of violent and complicated phenomena take place on different scales in the Universe. Many of them may be caused by multiple centers of gravitational attraction: planetary rings, accretion discs of various scales, peculiar structures of single galaxies and interacting galaxies. In this work, we show that various features of celestial objects can be understood by assuming the existence of two dominant centers of gravity in stellar systems.We study numerically the dynamical evolution of models with the central super-massive binary black holes and extended shells with numerous low-mass particles inside and around the orbits of binaries. These particles could be star clusters or gas and dust complexes. We consider several tens of thousands of initial conditions for the general three-body problem and compile them. We studied the dynamical evolution of all spherical shells together and separately. Our method permits us to study the individual trajectories of particles, their close double and triple approaches, and inspect the time-depending structures in the models. Multiple runs of the models allow us to classify the numerous strong triple interactions of the binary components with low-mass particles; frequently, the "gravitational slingshot" effect occurs in the center of systems. Such strong interactions of bodies are results in various structures with "dumb-bell" bars, close and open spirals, different types of flows, jets etc. These structures are often very similar the observed structures of galaxies.We found some combinations of the initial conditions and model parameters that produce at some time similar structures as that found in the galaxies Arp 5, 87, 214, 240, and NGC 4027, 6946. Our Figures show results of such comparison and the past and future evolution of our models.
On the Distribution of Orbital Poles of Milky Way Satellites

NASA Astrophysics Data System (ADS)

Palma, Christopher; Majewski, Steven R.; Johnston, Kathryn V.

2002-01-01

In numerous studies of the outer Galactic halo some evidence for accretion has been found. If the outer halo did form in part or wholly through merger events, we might expect to find coherent streams of stars and globular clusters following orbits similar to those of their parent objects, which are assumed to be present or former Milky Way dwarf satellite galaxies. We present a study of this phenomenon by assessing the likelihood of potential descendant ``dynamical families'' in the outer halo. We conduct two analyses: one that involves a statistical analysis of the spatial distribution of all known Galactic dwarf satellite galaxies (DSGs) and globular clusters, and a second, more specific analysis of those globular clusters and DSGs for which full phase space dynamical data exist. In both cases our methodology is appropriate only to members of descendant dynamical families that retain nearly aligned orbital poles today. Since the Sagittarius dwarf (Sgr) is considered a paradigm for the type of merger/tidal interaction event for which we are searching, we also undertake a case study of the Sgr system and identify several globular clusters that may be members of its extended dynamical family. In our first analysis, the distribution of possible orbital poles for the entire sample of outer (Rgc>8 kpc) halo globular clusters is tested for statistically significant associations among globular clusters and DSGs. Our methodology for identifying possible associations is similar to that used by Lynden-Bell & Lynden-Bell, but we put the associations on a more statistical foundation. Moreover, we study the degree of possible dynamical clustering among various interesting ensembles of globular clusters and satellite galaxies. Among the ensembles studied, we find the globular cluster subpopulation with the highest statistical likelihood of association with one or more of the Galactic DSGs to be the distant, outer halo (Rgc>25 kpc), second-parameter globular clusters. The results of our orbital pole analysis are supported by the great circle cell count methodology of Johnston, Hernquist, & Bolte. The space motions of the clusters Pal 4, NGC 6229, NGC 7006, and Pyxis are predicted to be among those most likely to show the clusters to be following stream orbits, since these clusters are responsible for the majority of the statistical significance of the association between outer halo, second-parameter globular clusters and the Milky Way DSGs. In our second analysis, we study the orbits of the 41 globular clusters and six Milky Way-bound DSGs having measured proper motions to look for objects with both coplanar orbits and similar angular momenta. Unfortunately, the majority of globular clusters with measured proper motions are inner halo clusters that are less likely to retain memory of their original orbit. Although four potential globular cluster/DSG associations are found, we believe three of these associations involving inner halo clusters to be coincidental. While the present sample of objects with complete dynamical data is small and does not include many of the globular clusters that are more likely to have been captured by the Milky Way, the methodology we adopt will become increasingly powerful as more proper motions are measured for distant Galactic satellites and globular clusters, and especially as results from the Space Interferometry Mission (SIM) become available.
A finite-temperature Hartree-Fock code for shell-model Hamiltonians

NASA Astrophysics Data System (ADS)

Bertsch, G. F.; Mehlhaff, J. M.

2016-10-01

The codes HFgradZ.py and HFgradT.py find axially symmetric minima of a Hartree-Fock energy functional for a Hamiltonian supplied in a shell model basis. The functional to be minimized is the Hartree-Fock energy for zero-temperature properties or the Hartree-Fock grand potential for finite-temperature properties (thermal energy, entropy). The minimization may be subjected to additional constraints besides axial symmetry and nucleon numbers. A single-particle operator can be used to constrain the minimization by adding it to the single-particle Hamiltonian with a Lagrange multiplier. One can also constrain its expectation value in the zero-temperature code. Also the orbital filling can be constrained in the zero-temperature code, fixing the number of nucleons having given Kπ quantum numbers. This is particularly useful to resolve near-degeneracies among distinct minima.
Observation of a γ-decaying millisecond isomeric state in 128Cd80

NASA Astrophysics Data System (ADS)

Jungclaus, A.; Grawe, H.; Nishimura, S.; Doornenbal, P.; Lorusso, G.; Simpson, G. S.; Söderström, P.-A.; Sumikama, T.; Taprogge, J.; Xu, Z. Y.; Baba, H.; Browne, F.; Fukuda, N.; Gernhäuser, R.; Gey, G.; Inabe, N.; Isobe, T.; Jung, H. S.; Kameda, D.; Kim, G. D.; Kim, Y.-K.; Kojouharov, I.; Kubo, T.; Kurz, N.; Kwon, Y. K.; Li, Z.; Sakurai, H.; Schaffner, H.; Shimizu, Y.; Steiger, K.; Suzuki, H.; Takeda, H.; Vajta, Zs.; Watanabe, H.; Wu, J.; Yagi, A.; Yoshinaga, K.; Benzoni, G.; Bönig, S.; Chae, K. Y.; Coraggio, L.; Daugas, J.-M.; Drouet, F.; Gadea, A.; Gargano, A.; Ilieva, S.; Itaco, N.; Kondev, F. G.; Kröll, T.; Lane, G. J.; Montaner-Pizá, A.; Moschner, K.; Mücher, D.; Naqvi, F.; Niikura, M.; Nishibata, H.; Odahara, A.; Orlandi, R.; Patel, Z.; Podolyák, Zs.; Wendt, A.

2017-09-01

A new high-spin isomer in the neutron-rich nucleus 128Cd was populated in the projectile fission of a 238U beam at the Radioactive Isotope Beam Factory at RIKEN. A half-life of T1/2 = 6.3 (8) ms was measured for the new state which was tentatively assigned a spin/parity of (15-). The experimental results are compared to shell model calculations performed using state-of-the-art realistic effective interactions and to the neighbouring nucleus 129Cd. In the present experiment no evidence was found for the decay of a 18+E6 spin-trap isomer, based on the complete alignment of the two-neutron and two-proton holes in the 0h11/2 and the 0g9/2 orbit, respectively, which is predicted to exist by the shell model.
Investigation of the two-quasiparticle bands in the doubly-odd nucleus 166Ta using a particle-number conserving cranked shell model

NASA Astrophysics Data System (ADS)

Zhang, ZhenHua

2016-07-01

The high-spin rotational properties of two-quasiparticle bands in the doubly-odd 166Ta are analyzed using the cranked shell model with pairing correlations treated by a particle-number conserving method, in which the blocking effects are taken into account exactly. The experimental moments of inertia and alignments and their variations with the rotational frequency hω are reproduced very well by the particle-number conserving calculations, which provides a reliable support to the configuration assignments in previous works for these bands. The backbendings in these two-quasiparticle bands are analyzed by the calculated occupation probabilities and the contributions of each orbital to the total angular momentum alignments. The moments of inertia and alignments for the Gallagher-Moszkowski partners of these observed two-quasiparticle rotational bands are also predicted.
Photoelectron angular distributions for states of any mixed character: An experiment-friendly model for atomic, molecular, and cluster anions

NASA Astrophysics Data System (ADS)

Khuseynov, Dmitry; Blackstone, Christopher C.; Culberson, Lori M.; Sanov, Andrei

2014-09-01

We present a model for laboratory-frame photoelectron angular distributions in direct photodetachment from (in principle) any molecular orbital using linearly polarized light. A transparent mathematical approach is used to generalize the Cooper-Zare central-potential model to anionic states of any mixed character. In the limit of atomic-anion photodetachment, the model reproduces the Cooper-Zare formula. In the case of an initial orbital described as a superposition of s and p-type functions, the model yields the previously obtained s-p mixing formula. The formalism is further advanced using the Hanstorp approximation, whereas the relative scaling of the partial-wave cross-sections is assumed to follow the Wigner threshold law. The resulting model describes the energy dependence of photoelectron anisotropy for any atomic, molecular, or cluster anions, usually without requiring a direct calculation of the transition dipole matrix elements. As a benchmark case, we apply the p-d variant of the model to the experimental results for NO- photodetachment and show that the observed anisotropy trend is described well using physically meaningful values of the model parameters. Overall, the presented formalism delivers insight into the photodetachment process and affords a new quantitative strategy for analyzing the photoelectron angular distributions and characterizing mixed-character molecular orbitals using photoelectron imaging spectroscopy of negative ions.
Photoelectron angular distributions for states of any mixed character: an experiment-friendly model for atomic, molecular, and cluster anions.

PubMed

Khuseynov, Dmitry; Blackstone, Christopher C; Culberson, Lori M; Sanov, Andrei

2014-09-28

We present a model for laboratory-frame photoelectron angular distributions in direct photodetachment from (in principle) any molecular orbital using linearly polarized light. A transparent mathematical approach is used to generalize the Cooper-Zare central-potential model to anionic states of any mixed character. In the limit of atomic-anion photodetachment, the model reproduces the Cooper-Zare formula. In the case of an initial orbital described as a superposition of s and p-type functions, the model yields the previously obtained s-p mixing formula. The formalism is further advanced using the Hanstorp approximation, whereas the relative scaling of the partial-wave cross-sections is assumed to follow the Wigner threshold law. The resulting model describes the energy dependence of photoelectron anisotropy for any atomic, molecular, or cluster anions, usually without requiring a direct calculation of the transition dipole matrix elements. As a benchmark case, we apply the p-d variant of the model to the experimental results for NO(-) photodetachment and show that the observed anisotropy trend is described well using physically meaningful values of the model parameters. Overall, the presented formalism delivers insight into the photodetachment process and affords a new quantitative strategy for analyzing the photoelectron angular distributions and characterizing mixed-character molecular orbitals using photoelectron imaging spectroscopy of negative ions.
Efficient red luminescence from organic-soluble Au25 clusters by ligand structure modification

NASA Astrophysics Data System (ADS)

Mathew, Ammu; Varghese, Elizabeth; Choudhury, Susobhan; Pal, Samir Kumar; Pradeep, T.

2015-08-01

An efficient method to enhance visible luminescence in a visibly non-luminescent organic-soluble 4-(tert butyl)benzyl mercaptan (SBB)-stabilized Au25 cluster has been developed. This method relies mainly on enhancing the surface charge density on the cluster by creating an additional shell of thiolate on the cluster surface, which enhances visible luminescence. The viability of this method has been demonstrated by imparting red luminescence to various ligand-protected quantum clusters (QCs), observable to the naked eye. The bright red luminescent material derived from Au25SBB18 clusters was characterized using UV-vis and luminescence spectroscopy, TEM, SEM/EDS, XPS, TG, ESI and MALDI mass spectrometry, which collectively proposed an uncommon molecular formula of Au29SBB24S, suggested to be due to different stapler motifs protecting the Au25 core. The critical role of temperature on the emergence of luminescence in QCs has been studied. The restoration of the surface ligand shell on the Au25 cluster and subsequent physicochemical modification to the cluster were probed by various mass spectral and spectroscopic techniques. Our results provide fundamental insights into the ligand characteristics determining luminescence in QCs.An efficient method to enhance visible luminescence in a visibly non-luminescent organic-soluble 4-(tert butyl)benzyl mercaptan (SBB)-stabilized Au25 cluster has been developed. This method relies mainly on enhancing the surface charge density on the cluster by creating an additional shell of thiolate on the cluster surface, which enhances visible luminescence. The viability of this method has been demonstrated by imparting red luminescence to various ligand-protected quantum clusters (QCs), observable to the naked eye. The bright red luminescent material derived from Au25SBB18 clusters was characterized using UV-vis and luminescence spectroscopy, TEM, SEM/EDS, XPS, TG, ESI and MALDI mass spectrometry, which collectively proposed an uncommon molecular formula of Au29SBB24S, suggested to be due to different stapler motifs protecting the Au25 core. The critical role of temperature on the emergence of luminescence in QCs has been studied. The restoration of the surface ligand shell on the Au25 cluster and subsequent physicochemical modification to the cluster were probed by various mass spectral and spectroscopic techniques. Our results provide fundamental insights into the ligand characteristics determining luminescence in QCs. Electronic supplementary information (ESI) available: Additional data on characterization of red luminescent Au29 QC and comparison with parent Au25SBB18 are given. See DOI: 10.1039/c5nr03457d
The devil is in the tails: the role of globular cluster mass evolution on stream properties

NASA Astrophysics Data System (ADS)

Balbinot, Eduardo; Gieles, Mark

2018-02-01

We present a study of the effects of collisional dynamics on the formation and detectability of cold tidal streams. A semi-analytical model for the evolution of the stellar mass function was implemented and coupled to a fast stellar stream simulation code, as well as the synthetic cluster evolution code EMACSS for the mass evolution as a function of a globular cluster orbit. We find that the increase in the average mass of the escaping stars for clusters close to dissolution has a major effect on the observable stream surface density. As an example, we show that Palomar 5 would have undetectable streams (in an SDSS-like survey) if it was currently three times more massive, despite the fact that a more massive cluster loses stars at a higher rate. This bias due to the preferential escape of low-mass stars is an alternative explanation for the absence of tails near massive clusters, than a dark matter halo associated with the cluster. We explore the orbits of a large sample of Milky Way globular clusters and derive their initial masses and remaining mass fraction. Using properties of known tidal tails, we explore regions of parameter space that favour the detectability of a stream. A list of high-probability candidates is discussed.
A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)

DOE PAGES

Baudin, Pablo; Bykov, Dmytro; Liakh, Dmitry I.; ...

2017-02-22

Here, the recently developed Local Framework for calculating Excitation energies (LoFEx) is extended to the coupled cluster singles and doubles (CCSD) model. In the new scheme, a standard CCSD excitation energy calculation is carried out within a reduced excitation orbital space (XOS), which is composed of localised molecular orbitals and natural transition orbitals determined from time-dependent Hartree–Fock theory. The presented algorithm uses a series of reduced second-order approximate coupled cluster singles and doubles (CC2) calculations to optimise the XOS in a black-box manner. This ensures that the requested CCSD excitation energies have been determined to a predefined accuracy compared tomore » a conventional CCSD calculation. We present numerical LoFEx-CCSD results for a set of medium-sized organic molecules, which illustrate the black-box nature of the approach and the computational savings obtained for transitions that are local compared to the size of the molecule. In fact, for such local transitions, the LoFEx-CCSD scheme can be applied to molecular systems where a conventional CCSD implementation is intractable.« less
Possibility of Exciton Mediated Superconductivity in Nano-Sized Sn/Si Core-Shell Clusters: A Process Technology towards Heterogeneous Material in Nano-Scale

NASA Astrophysics Data System (ADS)

Kurokawa, Yuichiro; Hihara, Takehiko; Ichinose, Ikuo; Sumiyama, Kenji

2012-07-01

We have produced Sn/Si core-shell cluster assemblies by a plasma-gas-condensation cluster beam deposition apparatus. For the sample with Si content = 12 at. %, the temperature dependence of electrical resistivity exhibits a metallic behavior above 10 K and the onset of superconducting transition below 6.1 K. With decreasing temperature, the thermomagnetic curve for the sample with Si content = 8 at. % begins to decrease steadily toward negative value below 7.7 K, indicating the Meissner effect. An increase in the transition temperature, TC is attributable to exciton-type superconductivity.

A thermodynamic and mechanical model for the earliest Solar System: Formation via 3-d collapse of dust in the pre-Solar nebula

NASA Astrophysics Data System (ADS)

Criss, R. E.; Hofmeister, A.

2012-12-01

The fundamental and shared rotational characteristics of the Solar System (nearly circular, co-planar orbits and mostly upright axial spins of the planets) record conditions of origin, yet are not explained by prevailing 2-dimensional disk models. Current planetary spin and orbital rotational energies (R.E.) each nearly equal and linearly depend on gravitational self-potential of formation (Ug), revealing mechanical energy conservation. We derive ΔUg ˜= ΔR.E. and stability criteria from thermodynamic principles, and parlay these relationships into a detailed model of simultaneous accretion of the protoSun and planets from the dust-bearing pre-solar nebula (PSN). Gravitational heating is insignificant because Ug is negative, the 2nd law of thermodynamics must be fulfilled, and ideal gas conditions pertain until the objects were nearly fully formed. Combined conservation of angular momentum and mechanical energy during 3-dimensional collapse of spheroidal dust shells in a contracting nebula provides ΔR.E. ˜= R.E. for the central body, whereas for formation of orbiting bodies, ΔR.E.depends on the contraction of orbits during collapse. Orbital data for the inner planets follow 0.04xR.E.f ˜= -Ug which confirms conservation of angular momentum. Measured spins of the youngest stars confirm that R.E.˜= -Ug. Heat production occurs after nearly final sizes are reached via mechanisms such as shear during differential rotation and radioactivity. We focus on the dilute stage, showing that the PSN was compositionally graded due to light molecules diffusing preferentially, providing the observed planetary chemistry, and set limits on PSN mass, density, and temperature. From measured planetary masses and orbital characteristics, accounting for dissipation of spin, we deduce mechanisms and the sequence of converting a 3-d dusty cloud to the present 2-d Solar System, and infer the evolution of dust and gas densities. Duration of events is obtained from the time-dependent virial theorem. As the PSN slowly contracted, collapse of pre-solar dust in spheroidal shells simultaneously formed rocky protoplanets embedded in a dusty debris disk, creating their nearly circular co-planar orbits and upright axial spins with the same sense as orbital rotation, which were then enhanced via subsequent local contraction of nearby nebulae. Because rocky kernels at great distance out-competed the pull of the co-accreting star, gas giants formed in the outer reaches within ~3 Ma as PSN contraction hastened. This pattern repeated to form satellite systems. The PSN imploded, once constricted to within Jupiter's orbit. Afterwards, disk debris slowly spiraled toward the protoSun, cratering and heating intercepted surfaces. Our conservative 3-d model, which allows for different behaviors of gas and dust, explains key Solar System characteristics (spin, orbits, gas giants and their compositions) and second-order features (dwarf planets, comet mineralogy, satellite system sizes).
Preliminary analysis of one year long space climate simulation

NASA Astrophysics Data System (ADS)

Facsko, G.; Honkonen, I. J.; Juusola, L.; Viljanen, A.; Vanhamäki, H.; Janhunen, P.; Palmroth, M.; Milan, S. E.

2013-12-01

One full year (155 Cluster orbits, from January 29, 2002 to February 2, 2003) is simulated using the Grand Unified Magnetosphere Ionosphere Coupling simulation (GUMICS) in the European Cluster Assimilation Technology project (ECLAT). This enables us to study the performance of a global magnetospheric model in an unprecedented scale both in terms of the amount of available observations and the length of the timeseries that can be compared. The solar wind for the simulated period, obtained from OMNIWeb, is used as input to GUMICS. We present an overview of various comparisons of GUMICS results to observations for the simulated year. Results along the Cluster reference spacecraft orbit to are compared to Cluster measurements. The Cross Polar Cap Potential (CPCP) results are compared to SuperDARN measurements. The IMAGE electrojet indicators (IU, IL) calculated from the ionospheric currents of GUMICS are compared to observations. Finally, Geomagnetically Induced Currents (GIC) calculated from GUMICS results along the Finnish mineral gas pipeline at Mätsälä are also compared to measurements.
A possible formation channel for blue hook stars in globular cluster - II. Effects of metallicity, mass ratio, tidal enhancement efficiency and helium abundance

NASA Astrophysics Data System (ADS)

Lei, Zhenxin; Zhao, Gang; Zeng, Aihua; Shen, Lihua; Lan, Zhongjian; Jiang, Dengkai; Han, Zhanwen

2016-12-01

Employing tidally enhanced stellar wind, we studied in binaries the effects of metallicity, mass ratio of primary to secondary, tidal enhancement efficiency and helium abundance on the formation of blue hook (BHk) stars in globular clusters (GCs). A total of 28 sets of binary models combined with different input parameters are studied. For each set of binary model, we presented a range of initial orbital periods that is needed to produce BHk stars in binaries. All the binary models could produce BHk stars within different range of initial orbital periods. We also compared our results with the observation in the Teff-logg diagram of GC NGC 2808 and ω Cen. Most of the BHk stars in these two GCs locate well in the region predicted by our theoretical models, especially when C/N-enhanced model atmospheres are considered. We found that mass ratio of primary to secondary and tidal enhancement efficiency have little effects on the formation of BHk stars in binaries, while metallicity and helium abundance would play important roles, especially for helium abundance. Specifically, with helium abundance increasing in binary models, the space range of initial orbital periods needed to produce BHk stars becomes obviously wider, regardless of other input parameters adopted. Our results were discussed with recent observations and other theoretical models.
Probability of coincidental similarity among the orbits of small bodies - I. Pairing

NASA Astrophysics Data System (ADS)

Jopek, Tadeusz Jan; Bronikowska, Małgorzata

2017-09-01

Probability of coincidental clustering among orbits of comets, asteroids and meteoroids depends on many factors like: the size of the orbital sample searched for clusters or the size of the identified group, it is different for groups of 2,3,4,… members. Probability of coincidental clustering is assessed by the numerical simulation, therefore, it depends also on the method used for the synthetic orbits generation. We have tested the impact of some of these factors. For a given size of the orbital sample we have assessed probability of random pairing among several orbital populations of different sizes. We have found how these probabilities vary with the size of the orbital samples. Finally, keeping fixed size of the orbital sample we have shown that the probability of random pairing can be significantly different for the orbital samples obtained by different observation techniques. Also for the user convenience we have obtained several formulae which, for given size of the orbital sample can be used to calculate the similarity threshold corresponding to the small value of the probability of coincidental similarity among two orbits.
A Study of Multi-Λ Hypernuclei Within Spherical Relativistic Mean-Field Approach

NASA Astrophysics Data System (ADS)

Rather, Asloob A.; Ikram, M.; Usmani, A. A.; Kumar, B.; Patra, S. K.

2017-12-01

This research article is a follow up of an earlier work by M. Ikram et al., reported in Int. J. Mod. Phys. E 25, 1650103 (2016) where we searched for Λ magic numbers in experimentally confirmed doubly magic nucleonic cores in light to heavy mass region (i.e., 16 O-208 P b) by injecting Λ's into them. In the present manuscript, working within the state of the art relativistic mean field theory with the inclusion of Λ N and ΛΛ interaction in addition to nucleon-meson NL 3∗ effective force, we extend the search of lambda magic numbers in multi- Λ hypernuclei using the predicted doubly magic nucleonic cores 292120, 304120, 360132, 370132, 336138, 396138 of the elusive superheavy mass regime. In analogy to well established signatures of magicity in conventional nuclear theory, the prediction of hypernuclear magicities is made on the basis of one-, two- Λ separation energy ( S Λ, S 2Λ) and two lambda shell gaps ( δ 2Λ) in multi- Λ hypernuclei. The calculations suggest that the Λ numbers 92, 106, 126, 138, 184, 198, 240, and 258 might be the Λ shell closures after introducing the Λ's in the elusive superheavy nucleonic cores. The appearance of new lambda shell closures apart from the nucleonic ones predicted by various relativistic and non-relativistic theoretical investigations can be attributed to the relatively weak strength of the spin-orbit coupling in hypernuclei compared to normal nuclei. Further, the predictions made in multi- Λ hypernuclei under study resembles closely the magic numbers in conventional nuclear theory suggested by various relativistic and non-relativistic theoretical models. Moreover, in support of the Λ shell closure, the investigation of Λ pairing energy and effective Λ pairing gap has been made. We noticed a very close agreement of the predicted Λ shell closures with the survey made on the pretext of S Λ, S 2Λ, and δ 2Λ except for the appearance of magic numbers corresponding to Λ = 156 which manifest in Λ effective pairing gap and pairing energy. Also, the lambda single-particle spectrum is analyzed to mark the energy shell gap for further strengthening the predictions made on the basis of separation energies and shell gaps. Lambda and nucleon spin-orbit interactions are analyzed to confirm the reduction in magnitude of Λ spin-orbit interaction compared to the nucleonic case, however the interaction profile is similar in both the cases. Lambda and nucleon density distributions have been investigated to reveal the impurity effect of Λ hyperons which make the depression of central density of the core of superheavy doubly magic nuclei. Lambda skin structure is also seen.
Transition probabilities in neutron-rich Se,8280 and the role of the ν g9 /2 orbital

NASA Astrophysics Data System (ADS)

Litzinger, J.; Blazhev, A.; Dewald, A.; Didierjean, F.; Duchêne, G.; Fransen, C.; Lozeva, R.; Verney, D.; de Angelis, G.; Bazzacco, D.; Birkenbach, B.; Bottoni, S.; Bracco, A.; Braunroth, T.; Cederwall, B.; Corradi, L.; Crespi, F. C. L.; Désesquelles, P.; Eberth, J.; Ellinger, E.; Farnea, E.; Fioretto, E.; Gernhäuser, R.; Goasduff, A.; Görgen, A.; Gottardo, A.; Grebosz, J.; Hackstein, M.; Hess, H.; Ibrahim, F.; Jolie, J.; Jungclaus, A.; Kolos, K.; Korten, W.; Leoni, S.; Lunardi, S.; Maj, A.; Menegazzo, R.; Mengoni, D.; Michelagnoli, C.; Mijatovic, T.; Million, B.; Möller, O.; Modamio, V.; Montagnoli, G.; Montanari, D.; Morales, A. I.; Napoli, D. R.; Niikura, M.; Pietralla, N.; Pollarolo, G.; Pullia, A.; Quintana, B.; Recchia, F.; Reiter, P.; Rosso, D.; Sahin, E.; Salsac, M. D.; Scarlassara, F.; Söderström, P.-A.; Stefanini, A. M.; Stezowski, O.; Szilner, S.; Theisen, Ch.; Valiente-Dobón, J. J.; Vandone, V.; Vogt, A.

2018-04-01

Transition probabilities of intermediate-spin yrast and non-yrast excitations in Se,8280 were investigated in a recoil distance Doppler-shift (RDDS) experiment performed at the Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Legnaro. The Cologne Plunger device for deep inelastic scattering was used for the RDDS technique and was combined with the AGATA Demonstrator array for the γ -ray detection and coupled to the PRISMA magnetic spectrometer for an event-by-event particle identification. In 80Se, the level lifetimes of the yrast (61+) and (81+) states and of a non-yrast band feeding the yrast 41+ state are determined. A spin and parity assignment of the head of this sideband is discussed based on the experimental results and supported by large-scale shell-model calculations. In 82Se, the level lifetimes of the yrast 61+ state and the yrare 42+ state and lifetime limits of the yrast (101+) state and of the 51- state are determined. Although the experimental results contain large uncertainties, they are interpreted with care in terms of large-scale shell-model calculations using the effective interactions JUN45 and jj44b. The excited states' wave functions are investigated and discussed with respect to the role of the neutron g9 /2 orbital.
Periodicity and Some Graphical Insights on the Tendency toward Empty, Half-full, and Full Subshells.

ERIC Educational Resources Information Center

Rich, Ronald L.; Suter, Robert W.

1988-01-01

Investigates ground state electron configurations for some common elements using graphical methods. Bases observed tendencies on following ideas: "occupancy of differing shells, occupancy of differing subshells within a given shell, double occupancy vs. single occupancy of an orbital, and quantum-mechanical exchange." (ML)
Hidden Charge States in Soft-X-Ray Laser-Produced Nanoplasmas Revealed by Fluorescence Spectroscopy

NASA Astrophysics Data System (ADS)

Schroedter, L.; Müller, M.; Kickermann, A.; Przystawik, A.; Toleikis, S.; Adolph, M.; Flückiger, L.; Gorkhover, T.; Nösel, L.; Krikunova, M.; Oelze, T.; Ovcharenko, Y.; Rupp, D.; Sauppe, M.; Wolter, D.; Schorb, S.; Bostedt, C.; Möller, T.; Laarmann, T.

2014-05-01

Highly charged ions are formed in the center of composite clusters by strong free-electron laser pulses and they emit fluorescence on a femtosecond time scale before competing recombination leads to neutralization of the nanoplasma core. In contrast to mass spectrometry that detects remnants of the interaction, fluorescence in the extreme ultraviolet spectral range provides fingerprints of transient states of high energy density matter. Spectra from clusters consisting of a xenon core and a surrounding argon shell show that a small fraction of the fluorescence signal comes from multiply charged xenon ions in the cluster core. Initially, these ions are as highly charged as the ions in the outer shells of pure xenon clusters with charge states up to at least 11+.
Dynamic stabilities of icosahedral-like clusters and their ability to form quasicrystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liang, Xiaogang; Hamid, Ilyar; Duan, Haiming, E-mail: dhm@xju.edu.cn

2016-06-15

The dynamic stabilities of the icosahedral-like clusters containing up to 2200 atoms are investigated for 15 metal elements. The clusters originate from five different initial structures (icosahedron, truncated decahedron, octahedron, closed-shell fragment of an HCP structure, and non-closed-shell fragment of an HCP structure). The obtained order of the dynamic stabilities of the icosahedral-like clusters can be assigned to three groups, from stronger to weaker, according to the size ranges involved: (Zr, Al, Ti) > (Cu, Fe, Co, Ni, Mg, Ag) > (Pb, Au, Pd, Pt, Rh, Ir), which correspond to the predicted formation ability of the quasicrystals. The differences ofmore » the sequences can be explained by analyzing the parameters of the Gupta-type many-body inter-atomic potentials.« less
Two-dimensional and three-dimensional Coulomb clusters in parabolic traps

DOE Office of Scientific and Technical Information (OSTI.GOV)

D'yachkov, L. G., E-mail: dyachk@mail.ru; Myasnikov, M. I., E-mail: miasnikovmi@mail.ru; Petrov, O. F.

2014-09-15

We consider the shell structure of Coulomb clusters in an axially symmetric parabolic trap exhibiting a confining potential U{sub c}(ρ,z)=(mω{sup 2}/2)(ρ{sup 2}+αz{sup 2}). Assuming an anisotropic parameter α = 4 (corresponding to experiments employing a cusp magnetic trap under microgravity conditions), we have calculated cluster configurations for particle numbers N = 3 to 30. We have shown that clusters with N ≤ 12 initially remain flat, transitioning to three-dimensional configurations as N increases. For N = 8, we have calculated the configurations of minimal potential energy for all values of α and found the points of configuration transitions. For N = 13 and 23, we discuss the influence of bothmore » the shielding and anisotropic parameter on potential energy, cluster size, and shell structure.« less
LoFEx - A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory.

PubMed

Baudin, Pablo; Kristensen, Kasper

2016-06-14

We present a local framework for the calculation of coupled cluster excitation energies of large molecules (LoFEx). The method utilizes time-dependent Hartree-Fock information about the transitions of interest through the concept of natural transition orbitals (NTOs). The NTOs are used in combination with localized occupied and virtual Hartree-Fock orbitals to generate a reduced excitation orbital space (XOS) specific to each transition where a standard coupled cluster calculation is carried out. Each XOS is optimized to ensure that the excitation energies are determined to a predefined precision. We apply LoFEx in combination with the RI-CC2 model to calculate the lowest excitation energies of a set of medium-sized organic molecules. The results demonstrate the black-box nature of the LoFEx approach and show that significant computational savings can be gained without affecting the accuracy of CC2 excitation energies.
Galactic Tidal Shocks Effects in Globular Clusters

NASA Astrophysics Data System (ADS)

Cruz, F.; Aguilar, L.

2001-07-01

We present results of a set of N--Body simulations of 105--particle King models in the presence of a realistic Galactic tidal field. Tidal effects over a cluster are dominated by two processes, differentiated by the way they produc e mass loss in the system. The first one is the Roche lobe overflow, which depend s directly on the ratio of cluster to the Roche lobe size. The second process is tidal heating, produced by the time varying part of the Galactic tide, which injects energy directly on the orbits of the stars inside the cluster.
Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kung, Y. F.; Chen, C. -C.; Wang, Yao

Here, we characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understandingmore » of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less
Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kung, Y. F.; Chen, C. -C.; Wang, Yao

We characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding ofmore » the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less
Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

DOE PAGES

Kung, Y. F.; Chen, C. -C.; Wang, Yao; ...

2016-04-29

Here, we characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understandingmore » of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less
Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Kung, Y. F.; Chen, C.-C.; Wang, Yao; Huang, E. W.; Nowadnick, E. A.; Moritz, B.; Scalettar, R. T.; Johnston, S.; Devereaux, T. P.

2016-04-01

We characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π ,π ) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.
Higher-order equation-of-motion coupled-cluster methods for ionization processes.

PubMed

Kamiya, Muneaki; Hirata, So

2006-08-21

Compact algebraic equations defining the equation-of-motion coupled-cluster (EOM-CC) methods for ionization potentials (IP-EOM-CC) have been derived and computer implemented by virtue of a symbolic algebra system largely automating these processes. Models with connected cluster excitation operators truncated after double, triple, or quadruple level and with linear ionization operators truncated after two-hole-one-particle (2h1p), three-hole-two-particle (3h2p), or four-hole-three-particle (4h3p) level (abbreviated as IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively) have been realized into parallel algorithms taking advantage of spin, spatial, and permutation symmetries with optimal size dependence of the computational costs. They are based on spin-orbital formalisms and can describe both alpha and beta ionizations from open-shell (doublet, triplet, etc.) reference states into ionized states with various spin magnetic quantum numbers. The application of these methods to Koopmans and satellite ionizations of N2 and CO (with the ambiguity due to finite basis sets eliminated by extrapolation) has shown that IP-EOM-CCSD frequently accounts for orbital relaxation inadequately and displays errors exceeding a couple of eV. However, these errors can be systematically reduced to tenths or even hundredths of an eV by IP-EOM-CCSDT or CCSDTQ. Comparison of spectroscopic parameters of the FH+ and NH+ radicals between IP-EOM-CC and experiments has also underscored the importance of higher-order IP-EOM-CC treatments. For instance, the harmonic frequencies of the A 2Sigma- state of NH+ are predicted to be 1285, 1723, and 1705 cm(-1) by IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively, as compared to the observed value of 1707 cm(-1). The small adiabatic energy separation (observed 0.04 eV) between the X 2Pi and a 4Sigma- states of NH+ also requires IP-EOM-CCSDTQ for a quantitative prediction (0.06 eV) when the a 4Sigma- state has the low-spin magnetic quantum number (s(z) = 1/2). When the state with s(z) = 3/2 is sought, the energy separations converge much more rapidly with the IP-EOM-CCSD value (0.03 eV) already being close to the observed (0.04 eV).
Modeling Tidal Stresses on Planetary Bodies Using an Enhanced SatStress GUI

NASA Astrophysics Data System (ADS)

Patthoff, D. A.; Pappalardo, R. T.; Tang, L.; Kay, J.; Kattenhorn, S. A.

2014-12-01

Icy and rocky satellites of our solar system display a wide range of structural deformation on their surfaces. Some surfaces are old and heavily cratered showing little evidence for recent tectonism while other surfaces are sparsely cratered and young, with some moons showing geologically very recent or present-day activity. The young deformation can take the form of small cracks in the surface, large double ridges that can extend for thousands of km, and mountain ranges that can reach heights of several kilometers. Many of the potential sources of stress that can deform the surfaces are likely tied to the diurnal tidal deformation of the moons as they orbit their parent planets. Other secular sources of global-scale stress include: volume change induced by the melting or freezing of a subsurface liquid layer, change in the orbital parameters of the moon, or rotation of the outer shell of the satellite relative to the rest of the body (nonsynchronous rotation or true polar wander). We turn to computer modeling to correlate observed structural features to the possible stresses that created them. A variety of modeling programs exist and generally assume a thin ice shell and/or a multi-layered viscoelastic satellite. The program SatStress, which was developed by Zane Crawford and documented by Wahr et al. (2009), computes tidal and nonsynchronous rotation stresses on a satellite. It was later modified into a more user-friendly version with a graphical user interface (SatStress GUI) by Kay and Kattenhorn (2010). This implementation assumes a 4-layer viscoelastic body and is able to calculate stresses resulting from diurnal tides, nonsynchronous rotation, and ice shell thickening. Here we illustrate our recent enhancements to SatStress GUI and compare modeled stresses to example features observed on the surfaces of Ganymede, Europa, and Enceladus. Kay and Kattenhorn (2010) 41st LPSC, abs # 2046. Wahr et al. (2009) Icarus, 200, 188-206.
Coordinated Cluster/Double Star observations of dayside flux transfer events on 6 April 2004

NASA Astrophysics Data System (ADS)

Wang, Jue; Pu, ZuYin; Zhou, XuZhi; Zhang, XianGuo; Dunlop, Malcolm; Fu, SuiYan; Xie, Lun; Zong, QiuGang; Xiao, ChiJie; Wang, XiaoGang; Liu, ZhenXing

2008-10-01

With the Double Star Program TC1 in the equatorial orbit and Cluster tetrahedron in the high latitude polar orbit, a conjunct observation of FTEs on the dayside magnetopause (MP) on April 6, 2004 is presented in this study. The FTEs observed by TC1 at low latitudes are characterized to be generated in the subsolar region and the obtained flux tube axes orientate along the predicted low latitude component magnetic reconnection X-line, indicating that these FTEs were more likely to be generated through multiple X-line reconnection or single X-line bursty reconnection. During the same period, Cluster also encountered a series of magnetosheath FTEs with their axes pointing roughly along the interplanetary magnetic field. At last, the global FTE configuration is obtained from observations in different locations, which is in good agreement with the "elbow shape" model.
Structure of transition-metal cluster compounds: Use of an additional orbital resulting from the f, g character of spd bond orbitals*

PubMed Central

Pauling, Linus

1977-01-01

A general theory of the structure of complexes of the transition metals is developed on the basis of the enneacovalence of the metals and the requirements of the electroneutrality principle. An extra orbital may be provided through the small but not negligible amount of f and g character of spd bond orbitals, and an extra electron or electron pair may be accepted in this orbital for a single metal or a cluster to neutralize the positive electric charge resulting from the partial ionic character of the bonds with ligands, such as the carbonyl group. Examples of cluster compounds of cobalt, ruthenium, rhodium, osmium, and gold are discussed. PMID:16592470

Structure of transition-metal cluster compounds: Use of an additional orbital resulting from the f, g character of spd bond orbitals.

PubMed

Pauling, L

1977-12-01

A general theory of the structure of complexes of the transition metals is developed on the basis of the enneacovalence of the metals and the requirements of the electroneutrality principle. An extra orbital may be provided through the small but not negligible amount of f and g character of spd bond orbitals, and an extra electron or electron pair may be accepted in this orbital for a single metal or a cluster to neutralize the positive electric charge resulting from the partial ionic character of the bonds with ligands, such as the carbonyl group. Examples of cluster compounds of cobalt, ruthenium, rhodium, osmium, and gold are discussed.
Van Allen Probes Science Gateway: Single-Point Access to Long-Term Radiation Belt Measurements and Space Weather Nowcasting

NASA Astrophysics Data System (ADS)

Romeo, G.; Barnes, R. J.; Ukhorskiy, A. Y.; Sotirelis, T.; Stephens, G.

2017-12-01

The Science Gateway gives single-point access to over 4.5 years of comprehensive wave and particle measurements from the Van Allen Probes NASA twin-spacecraft mission. The Gateway provides a set of visualization and data analysis tools including: HTML5-based interactive visualization of high-level data products from all instrument teams in the form of: line plots, orbital content plots, dynamical energy spectra, L-shell context plots (including two-spacecraft plotting), FFT spectra of wave data, solar wind and geomagnetic indices data, etc.; download custom multi-instrument CDF data files of selected data products; publication quality plots of digital data; combined orbit predicts for mission planning and coordination including: Van Allen Probes, MMS, THEMIS, Arase (ERG), Cluster, GOES, Geotail, FIREBIRD; magnetic footpoint calculator for coordination with LEO and ground-based assets; real-time computation and processing of empirical magnetic field models - computation of magnetic ephemeris, computation of adiabatic invariants. Van Allen Probes is the first spacecraft mission to provide a nowcast of the radiation environment in the heart of the radiation belts, where the radiation levels are the highest and most dangerous for spacecraft operations. For this purpose, all instruments continuously broadcast a subset of their science data in real time. Van Allen Probes partners with four foreign institutions who operate ground stations that receive the broadcast: Korea (KASI), the Czech republic (CAS), Argentina (CONAE), and Brazil (INPE). The SpWx broadcast is then collected at APL and delivered to the community via the Science Gateway.
Theory and practice of uncommon molecular electronic configurations.

PubMed

Gryn'ova, Ganna; Coote, Michelle L; Corminboeuf, Clemence

2015-01-01

The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule's set of orbitals. Organic molecules that have open-shell ground states and interesting physicochemical properties, particularly those influencing their spin alignment, are of immense interest within the up-and-coming field of molecular electronics. In this advanced review, we scrutinize various qualitative rules of orbital occupation and spin alignment, viz., the aufbau principle, Hund's multiplicity rule, and dynamic spin polarization concept, through the prism of quantum mechanics. While such rules hold in selected simple cases, in general the spin state of a system depends on a combination of electronic factors that include Coulomb and Pauli repulsion, nuclear attraction, kinetic energy, orbital relaxation, and static correlation. A number of fascinating chemical systems with spin states that fluctuate between triplet and open-shell singlet, and are responsive to irradiation, pH, and other external stimuli, are highlighted. In addition, we outline a range of organic molecules with intriguing non-aufbau orbital configurations. In such quasi-closed-shell systems, the singly occupied molecular orbital (SOMO) is energetically lower than one or more doubly occupied orbitals. As a result, the SOMO is not affected by electron attachment to or removal from the molecule, and the products of such redox processes are polyradicals. These peculiar species possess attractive conductive and magnetic properties, and a number of them that have already been developed into molecular electronics applications are highlighted in this review. WIREs Comput Mol Sci 2015, 5:440-459. doi: 10.1002/wcms.1233 For further resources related to this article, please visit the WIREs website.
Galactic star formation enhanced and quenched by ram pressure in groups and clusters

NASA Astrophysics Data System (ADS)

Bekki, Kenji

2014-02-01

We investigate how ram pressure of intragroup and intracluster medium can influence the spatial and temporal variations of star formation (SF) of disc galaxies with halo masses (Mh) ranging from 1010 to 1012 M⊙ (i.e. from dwarf irregular to Milky Way-type) in groups and clusters with 1013 ≤ Mh/M⊙ ≤ 1015 by using numerical simulations with a new model for time-varying ram pressure. The long-term evolution of SF rates and Hα morphologies corresponding to the distributions of star-forming regions are particularly investigated for different model parameters. The principal results are as follows. Whether ram pressure can enhance or reduce SF depends on Mh of disc galaxies and inclination angles of gas discs with respect to their orbital directions for a given orbit and a given environment. For example, SF can be moderately enhanced in disc galaxies with Mh = 1012 M⊙ at the pericentre passages in a cluster with Mh = 1014 M⊙ whereas it can be completely shut down (`quenching') for low-mass discs with Mh = 1010 M⊙. Ram pressure can reduce the Hα-to-optical-disc-size ratios of discs and the level of the reduction depends on Mh and orbits of disc galaxies for a given environment. Disc galaxies under strong ram pressure show characteristic Hα morphologies such as ring-like, one-sided and crescent-like distributions.
Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4.

PubMed

Mondal, Arobendo; Kaupp, Martin

2018-04-05

A novel protocol to compute and analyze NMR chemical shifts for extended paramagnetic solids, accounting comprehensively for Fermi-contact (FC), pseudocontact (PC), and orbital shifts, is reported and applied to the important lithium ion battery cathode materials LiFePO 4 and LiCoPO 4 . Using an EPR-parameter-based ansatz, the approach combines periodic (hybrid) DFT computation of hyperfine and orbital-shielding tensors with an incremental cluster model for g- and zero-field-splitting (ZFS) D-tensors. The cluster model allows the use of advanced multireference wave function methods (such as CASSCF or NEVPT2). Application of this protocol shows that the 7 Li shifts in the high-voltage cathode material LiCoPO 4 are dominated by spin-orbit-induced PC contributions, in contrast with previous assumptions, fundamentally changing interpretations of the shifts in terms of covalency. PC contributions are smaller for the 7 Li shifts of the related LiFePO 4 , where FC and orbital shifts dominate. The 31 P shifts of both materials finally are almost pure FC shifts. Nevertheless, large ZFS contributions can give rise to non-Curie temperature dependences for both 7 Li and 31 P shifts.
Single-step generation of metal-plasma polymer multicore@shell nanoparticles from the gas phase.

PubMed

Solař, Pavel; Polonskyi, Oleksandr; Olbricht, Ansgar; Hinz, Alexander; Shelemin, Artem; Kylián, Ondřej; Choukourov, Andrei; Faupel, Franz; Biederman, Hynek

2017-08-17

Nanoparticles composed of multiple silver cores and a plasma polymer shell (multicore@shell) were prepared in a single step with a gas aggregation cluster source operating with Ar/hexamethyldisiloxane mixtures and optionally oxygen. The size distribution of the metal inclusions as well as the chemical composition and the thickness of the shells were found to be controlled by the composition of the working gas mixture. Shell matrices ranging from organosilicon plasma polymer to nearly stoichiometric SiO 2 were obtained. The method allows facile fabrication of multicore@shell nanoparticles with tailored functional properties, as demonstrated here with the optical response.
Dual shell-like magnetic clusters containing Ni(II) and Ln(III) (Ln = La, Pr, and Nd) ions.

PubMed

Kong, Xiang-Jian; Ren, Yan-Ping; Long, La-Sheng; Zheng, Zhiping; Nichol, Gary; Huang, Rong-Bin; Zheng, Lan-Sun

2008-04-07

Dual shell-like nanoscopic magnetic clusters featuring a polynuclear nickel(II) framework encapsulating that of lanthanide ions (Ln = La, Pr, and Nd) were synthesized using Ni(NO3)(2).6H2O, Ln(NO3)(3).6H2O, and iminodiacetic acid (IDA) under hydrothermal conditions. Structurally established by crystallographic studies, these clusters are [La20Ni30(IDA)30(CO3)6(NO3)6(OH)30(H2O)12](CO3)(6).72H2O (1), [Ln20Ni21(C4H5NO4)21(OH)24(C2H2O3)6(C2O4)3(NO3)9(H2O)12](NO3)9.nH2O [C2H2O3 is the alkoxide form of glycolate; Ln = Pr (2), n = 42; Nd (3), n = 50], and {[La4Ni5Na(IDA)5(CO3)(NO3)4(OH)5(H2O)5][CO3].10H2O} infinity (4). Carbonate, oxalate, and glycolate are products of hydrothermal decomposition of IDA. Compositions of these compounds were confirmed by satisfactory elemental analyses. It has been found that the cluster structure is dependent on the identity of the lanthanide ion as well as the starting Ln/Ni/IDA ratio. The cationic cluster of 1 features a core of the Keplerate type with an outer icosidodecahedron of Ni(II) ions encaging a dodecahedral kernel of La(III). Clusters 2 and 3, distinctly different from 1, are isostructural, possessing a core of an outer shell of 21 Ni(II) ions encapsulating an inner shell of 20 Ln(III) ions. Complex 4 is a three-dimensional assembly of cluster building blocks connected by units of Na(NO3)/La(NO3)3; the structure of the building block resembles closely that of 1, with a hydrated La(III) ion internalized in the decanuclear cage being an extra feature. Magnetic studies indicated ferromagnetic interactions in 1, while overall antiferromagnetic interactions were revealed for 2 and 3. The polymeric, three-dimensional cluster network 4 displayed interesting ferrimagnetic interactions.
Orbit Clustering Based on Transfer Cost

NASA Technical Reports Server (NTRS)

Gustafson, Eric D.; Arrieta-Camacho, Juan J.; Petropoulos, Anastassios E.

2013-01-01

We propose using cluster analysis to perform quick screening for combinatorial global optimization problems. The key missing component currently preventing cluster analysis from use in this context is the lack of a useable metric function that defines the cost to transfer between two orbits. We study several proposed metrics and clustering algorithms, including k-means and the expectation maximization algorithm. We also show that proven heuristic methods such as the Q-law can be modified to work with cluster analysis.
Observation of a γ -decaying millisecond isomeric state in 128 Cd 80

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jungclaus, A.; Grawe, H.; Nishimura, S.

2017-09-01

A new high-spin isomer in the neutron-rich nucleus 128Cd was populated in the projectile fission of a 238U beam at the Radioactive Isotope Beam Factory at RIKEN. A half-life of T1/2 = 6.3(8) ms was measured for the new state which was tentatively assigned a spin/parity of (15-). The experimental results are compared to shell model calculations performed using state-of-the-art realistic effective interactions and to the neighbouring nucleus 129Cd. In the present experiment no evidence was found for the decay of a 18 + E6 spin-trap isomer, based on the complete alignment of the two-neutron and two-proton holes in themore » 0h 11/2 and the 0g 9/2 orbit, respectively, which is predicted to exist by the shell model.« less
Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM

NASA Astrophysics Data System (ADS)

Payami, Mahmoud; Mahmoodi, Tahereh

2017-12-01

In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [51] to describe the equilibrium electronic and geometric properties of atomic-closed-shell simple metal clusters of AlN (N = 13, 19, 43, 55, 79, 87, 135, 141), NaN, and CsN (N = 9, 15, 27, 51, 59, 65, 89, 113). To validate the results, we have also performed first-principles pseudo-potential calculations and used them as our reference. In the model, we have considered two regions consisting of ;surface; and ;inner; ones, the border separating them being sharp. This generalization makes possible to decouple the relaxations of different parts of the system. The results show that the present model correctly predicts the size reductions seen in most of the clusters. It also predicts increase in size of some clusters, as observed from first-principles results. Moreover, the changes in inter-layer distances, being as contractions or expansions, are in good agreement with the atomic simulation results. For a more realistic description of the properties, it is possible to improve the method of choosing the surface thicknesses or generalize the model to include more regions than just two.
Nano-confinement inside molecular metal oxide clusters: Dynamics and modified encapsulation behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Zhe; Daemen, Luke L.; Cheng, Yongqiang

Encapsulation behavior, as well as the presence of internal catalytically-active sites, has been spurring the applications of a 3 nm hollow spherical metal oxide cluster {Mo 132} as an encapsulation host and a nano-reactor. Due to its well-defined and tunable cluster structures, and nano-scaled internal void space comparable to the volumes of small molecules, this cluster provides a good model to study the dynamics of materials under ultra-confinement. Neutron scattering studies suggest that bulky internal ligands inside the cluster show slower and limited dynamics compared to their counterparts in the bulk state, revealing the rigid nature of the skeleton ofmore » the internal ligands. Furthermore, NMR studies indicate that the rigid internal ligands that partially cover the interfacial pore on the molybdenum oxide shells are able to block some large guest molecules from going inside the capsule cluster, which provides a convincing protocol for size-selective encapsulation and separation.« less
Nano-confinement inside molecular metal oxide clusters: Dynamics and modified encapsulation behavior

DOE PAGES

Wang, Zhe; Daemen, Luke L.; Cheng, Yongqiang; ...

2016-08-19

Encapsulation behavior, as well as the presence of internal catalytically-active sites, has been spurring the applications of a 3 nm hollow spherical metal oxide cluster {Mo 132} as an encapsulation host and a nano-reactor. Due to its well-defined and tunable cluster structures, and nano-scaled internal void space comparable to the volumes of small molecules, this cluster provides a good model to study the dynamics of materials under ultra-confinement. Neutron scattering studies suggest that bulky internal ligands inside the cluster show slower and limited dynamics compared to their counterparts in the bulk state, revealing the rigid nature of the skeleton ofmore » the internal ligands. Furthermore, NMR studies indicate that the rigid internal ligands that partially cover the interfacial pore on the molybdenum oxide shells are able to block some large guest molecules from going inside the capsule cluster, which provides a convincing protocol for size-selective encapsulation and separation.« less
Evolvement of preformation probability of alpha cluster decay of parent nuclei 84≤Z≤92 having N=126

NASA Astrophysics Data System (ADS)

Kaur, Rupinder; Singh, Bir Bikram; Kaur, Mandeep; Sandhu, B. S.; Kaur, Maninder

2018-05-01

The preformed cluster decay model (PCM) based on collective clusterisation approach of quantum mechanical fragmentation theory (QMFT) has been applied to study the ground state decay of trans-lead parent nuclei 84≤Z≤92 with N=126 emitting α cluster. Within PCM, the α cluster is assumed to be preborn with certain preformation probability P0α before tunneling the potential barrier with penetrability Pα. The nuclear structure information of the emitted α cluster is carried out by P0α . The present work reveals that the relative P0α found to increase as the Z number of parent nuclei moves away from magic proton shell closure i.e. Z=82. It is observed that Pα also increases, consequently, shorter half life T1/2 α of α cluster decay of parent nuclei with increasing Z. The PCM calculated results for the T1/2 α of parent nuclei under study are very well compared with available experimental data.
The formation of Dwarf Spheroidal galaxies by the dissolving star cluster model.

NASA Astrophysics Data System (ADS)

Alarcon, Alex; Theory and Star Formation Group

2018-01-01

Dwarf spheroidal (dSph) galaxies are regarded as key object in the formation of larger galaxies and are believed to be the most dark matter dominated systems known. There are several model that attempt to explain their formation, but they have problems to model the formation of isolated dSph. Here we will explain a possible formation scenario in which star clusters form in the dark matter halo of a dSph. these cluster suffer from low star formation efficiency and dissolve while orbiting inside the halo. Thereby they build the faint luminous components that we observe in dSph galaxies. Here we will show the main results of this simulations and how they would be corroborated using observational data.
Analysis of the energy of the first four excited states of the ground-state rotational bands of the even-even nuclei from 6C8 to 56Ba90 with the model of a single cluster of nucleons revolving about a sphere.

PubMed Central

Pauling, L

1991-01-01

The results of the analysis of the first four energy levels of the ground-state rotational bands of even-even nuclei from 6C8 to 56Ba90 on the basis of the revolving-cluster model are reported. Values of the nucleon number of the revolving cluster are assigned on the basis in part of the shell model and in part of the expectation that the corresponding values of the radius of revolution would change only slightly from one energy level to an adjacent level or from one nucleus to an adjacent nucleus. The values of the radius of revolution are found to change gradually from about 5 to 6 fm for the lighter nuclei to 7 to 8 fm for the heavier nuclei in the sequence studied. PMID:11607232
Harnessing Orbital Debris to Sense the Space Environment

NASA Astrophysics Data System (ADS)

Mutschler, S.; Axelrad, P.; Matsuo, T.

A key requirement for accurate space situational awareness (SSA) is knowledge of the non-conservative forces that act on space objects. These effects vary temporally and spatially, driven by the dynamical behavior of space weather. Existing SSA algorithms adjust space weather models based on observations of calibration satellites. However, lack of sufficient data and mismodeling of non-conservative forces cause inaccuracies in space object motion prediction. The uncontrolled nature of debris makes it particularly sensitive to the variations in space weather. Our research takes advantage of this behavior by inverting observations of debris objects to infer the space environment parameters causing their motion. In addition, this research will produce more accurate predictions of the motion of debris objects. The hypothesis of this research is that it is possible to utilize a "cluster" of debris objects, objects within relatively close proximity of each other, to sense their local environment. We focus on deriving parameters of an atmospheric density model to more precisely predict the drag force on LEO objects. An Ensemble Kalman Filter (EnKF) is used for assimilation; the prior ensemble to the posterior ensemble is transformed during the measurement update in a manner that does not require inversion of large matrices. A prior ensemble is utilized to empirically determine the nonlinear relationship between measurements and density parameters. The filter estimates an extended state that includes position and velocity of the debris object, and atmospheric density parameters. The density is parameterized as a grid of values, distributed by latitude and local sidereal time over a spherical shell encompassing Earth. This research focuses on LEO object motion, but it can also be extended to additional orbital regimes for observation and refinement of magnetic field and solar radiation models. An observability analysis of the proposed approach is presented in terms of the measurement cadence necessary to estimate the local space environment.
On the uniqueness of the constrained space orbital variation (CSOV) technique

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.

1986-01-01

Several CSOV analyses are performed for the 1Sigma(+) state of NiCO, and it is shown that the importance of the CO sigma donation, Ni pi back donation, and interunit polarizations are virtually independent of the order of the CSOV steps, provided that the open-shell 3d sigma and 4s Ni orbitals are orthogonalized to the CO. This order of orthogonalization is consistent with the polarization of the Ni observed in the unconstrained SCF wavefunction. If instead the CO is orthogonalized to the open-shell Ni orbitals, the frozen orbital repulsion and entire CSOV analysis becomes unphysical. A comparison of the SCF and CAS SCF descriptions for the NiCO 1Sigma(+) state shows the importance of the s to d promotion and sd hybridization in reducing the repulsion and increasing the Ni to CO pi bonding. For LiF, CSOV analyses starting from both the neutral and ionic asymptotes show the bonding to be predominantly Li(+) - F(-). These examples show the uniqueness of the CSOV decomposition.
Making sense of the conflicting magic numbers in WSi{sub n} clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abreu, Marissa Baddick; Reber, Arthur C.; Khanna, Shiv N.

2015-08-21

First principles studies on the geometric structure, stability, and electronic structure of WSi{sub n} clusters, n = 6-16, have been carried out to show that the observed differing “magic sizes” for WSi{sub n} clusters are associated with the nature of the growth processes. The WSi{sub 12} cluster, observed as a magic species in experiments reacting transition metal ions with silane, is not stable due to a filled shell of 18 electrons, as previously proposed, but due to its atomic structure that arrests further growth because of an endohedral transition metal site. In fact, it is found that all of thesemore » clusters, n = 6-16, have filled 5d shells except for WSi{sub 12}, which has a 5d{sup 8} configuration that is caused by crystal field splitting. The stability of WSi{sub 15}{sup +}, observed as highly stable in clusters generated by vaporizing silicon and metal carbonyls, is shown to be associated with a combination of geometric and electronic features. The findings are compared with previous results on CrSi{sub n} clusters.« less
Trends in Ionization Energy of Transition-Metal Elements

ERIC Educational Resources Information Center

Matsumoto, Paul S.

2005-01-01

A rationale for the difference in the periodic trends in the ionization energy of the transition-metal elements versus the main-group elements is presented. The difference is that in the transition-metal elements, the electrons enter an inner-shell electron orbital, while in the main-group elements, the electrons enter an outer-shell electron…
Polarization and charge transfer in the hydration of chloride ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao Zhen; Rogers, David M.; Beck, Thomas L.

2010-01-07

A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular dynamics simulations of a single chloride ion in bulk water. The simulations utilize the polarizable AMOEBA force field for trajectory generation and MP2-level calculations are performed to examine the electronic structure properties of the ions and surrounding waters in the external field of more distant waters. The ChelpG method is employed to explore the effective charges and dipoles on the chloride ions and first-shell waters.more » The quantum theory of atoms in molecules (QTAIM) is further utilized to examine charge transfer from the anion to surrounding water molecules. The clusters extracted from the AMOEBA simulations exhibit high probabilities of anisotropic solvation for chloride ions in bulk water. From the QTAIM analysis, 0.2 elementary charges are transferred from the ion to the first-shell water molecules. The default AMOEBA model overestimates the average dipole moment magnitude of the ion compared to the quantum mechanical value. The average magnitude of the dipole moment of the water molecules in the first shell treated at the MP2-level, with the more distant waters handled with an AMOEBA effective charge model, is 2.67 D. This value is close to the AMOEBA result for first-shell waters (2.72 D) and is slightly reduced from the bulk AMOEBA value (2.78 D). The magnitude of the dipole moment of the water molecules in the first solvation shell is most strongly affected by the local water-water interactions and hydrogen bonds with the second solvation shell, rather than by interactions with the ion.« less

CO adsorption on (111) and (100) surfaces of the Pt sub 3 Ti alloy. Evidence for parallel binding and strong activation of CO

NASA Technical Reports Server (NTRS)

Mehandru, S. P.; Anderson, A. B.; Ross, P. N.

1985-01-01

The CO adsorption on a 40 atom cluster model of the (111) surface and a 36 atom cluster model of the (100) surface of the Pt3Ti alloy was studied. Parallel binding to high coordinate sites associated with Ti and low CO bond scission barriers are predicted for both surfaces. The binding of CO to Pt sites occurs in an upright orientation. These orientations are a consequence of the nature of the CO pi donation interactions with the surface. On the Ti sites the orbitals donate to the nearly empty Ti 3d band and the antibonding counterpart orbitals are empty. On the Pt sites, however, they are in the filled Pt 5d region of the alloy band, which causes CO to bond in a vertical orientation by 5 delta donation from the carbon end.
Family of spherical models with special gravitational properties

NASA Astrophysics Data System (ADS)

Kondratyev, B. P.

2015-03-01

A new method for studying the structural and gravitational properties of spherical systems based on an analysis of the ratio of the potentials for their subsystems and shells has been developed. It has been proven for the first time that the gravitational virial Z( r) of the subsystem without allowance for the influence of the outer shell is equal to twice the work done to disperce the subsystem's matter to infinity. A new class of spherical models has been constructed in which: (1) the ratio of the contribution to the potential at point r from the spherical subsystem to the contribution from the outer shell does not depend on radius and is equal to a constant γ; (2) the ratio of the gravitational energy W( r) to Z( r) for the spherical subsystem does not depend on r; and (3) the models are described by a power law of the density ρ = cr - κ and potential . Expressions for the gravitational energy W( r) and virial Z( r) have been found for the subsystem. The limiting case of ρ( r) ∝ r -5/2, where the subsystem's potential at any sampling point is exactly equal to the potential from the outer shell and Z( r) is equivalent to its gravitational energy W( r), is considered in detail. The results supplement the classical potential theory. The question about the application of the models to the superdense nuclear star cluster in the center of the Milky Way is discussed.
A laboratory model of planetary and stellar convection

NASA Technical Reports Server (NTRS)

Hart, J. E.; Toomre, J.; Deane, A. E.; Hurlburt, N. E.; Glatzmaier, G. A.; Fichtl, G. H.; Leslie, F.; Fowlis, W. W.; Gilman, P. A.

1987-01-01

Experiments on thermal convection in a rotating, differentially-heated spherical shell with a radial buoyancy force were conducted in an orbiting microgravity laboratory. A variety of convective structures, or planforms, were observed depending on the magnitude of the rotation and the nature of the imposed heating distribution. The results are in agreement with numerical simulations that can be conducted at modest parameter values, and suggest possible regimes of motion in rotating planets and stars.
RELICS: Reionization Lensing Cluster Survey - Discovering Brightly Lensed Distant Galaxies for JWST

NASA Astrophysics Data System (ADS)

Coe, Dan; Bradley, Larry; Salmon, Brett; Avila, Roberto J.; Ogaz, Sara; Bradac, Marusa; Huang, Kuang-Han; Strait, Victoria; Hoag, Austin; Sharon, Keren q.; Cerny, Catherine; Paterno-Mahler, Rachel; Johnson, Traci Lin; Mahler, Guillaume; Zitrin, Adi; Sendra Server, Irene; Acebron, Ana; Cibirka, Nathália; Rodney, Steven; Strolger, Louis; Riess, Adam; Dawson, William; Jones, Christine; Andrade-Santos, Felipe; Lovisari, Lorenzo; Czakon, Nicole; Umetsu, Keiichi; Trenti, Michele; Vulcani, Benedetta; Carrasco, Daniela; Livermore, Rachael; Stark, Daniel P.; Mainali, Ramesh; Frye, Brenda; Oesch, Pascal; Lam, Daniel; Toft, Sune; Ryan, Russell; Peterson, Avery; Past, Matthew; Kikuchihara, Shotaro; Ouchi, Masami; Oguri, Masamune

2018-01-01

The Reionization Lensing Cluster Survey (RELICS) Hubble Treasury Program has completed observations of 41 massive galaxy clusters with 188 orbits of HST ACS and WFC3/IR imaging and 390 hours of Spitzer IRAC imaging. This poster presents an overview of the program and data releases. Reduced images, catalogs, and lens models for all clusters are now available on MAST. RELICS is studying the clusters, supernovae, and lensed high-redshift galaxies. A companion poster presents our high-redshift results: over 300 lensed z ~ 6 - 10 candidates, including some of the brightest known at these redshifts (Salmon et al. 2018). These will be excellent targets for detailed follow-up study in JWST Cycle 1 GO proposals.
Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jerabek, Paul; Schuetrumpf, Bastian; Schwerdtfeger, Peter

Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Spin-orbit splitting in the 7p electronic shell becomes so large (~10 eV) that Og is expected to show uniform-gas-like behavior in the valence region with a rather large dipole polarizability compared to the lighter rare gas elements. The nucleon localization in Og is also predicted to undergo a transition to the Thomas-Fermi gas behavior in the valence region. Finally, this effect, particularly strong for neutrons, is due to the high density of single-particle orbitals.
Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit

DOE PAGES

Jerabek, Paul; Schuetrumpf, Bastian; Schwerdtfeger, Peter; ...

2018-01-31

Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Spin-orbit splitting in the 7p electronic shell becomes so large (~10 eV) that Og is expected to show uniform-gas-like behavior in the valence region with a rather large dipole polarizability compared to the lighter rare gas elements. The nucleon localization in Og is also predicted to undergo a transition to the Thomas-Fermi gas behavior in the valence region. Finally, this effect, particularly strong for neutrons, is due to the high density of single-particle orbitals.
Ballistic anisotropic magnetoresistance in core-shell nanowires and rolled-up nanotubes

NASA Astrophysics Data System (ADS)

Chang, Ching-Hao; Ortix, Carmine

2017-01-01

In ferromagnetic nanostructures, the ballistic anisotropic magnetoresistance (BAMR) is a change in the ballistic conductance with the direction of magnetization due to spin-orbit interaction. Very recently, a directional dependent ballistic conductance has been predicted to occur in a number of newly synthesized nonmagnetic semiconducting nanostructures subject to externally applied magnetic fields, without necessitating spin-orbit coupling. In this paper, we review past works on the prediction of this BAMR effect in core-shell nanowires (CSN) and rolled-up nanotubes (RUNTs). This is complemented by new results, we establish for the transport properties of tubular nanosystems subject to external magnetic fields.
Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit

NASA Astrophysics Data System (ADS)

Jerabek, Paul; Schuetrumpf, Bastian; Schwerdtfeger, Peter; Nazarewicz, Witold

2018-02-01

Fermion localization functions are used to discuss electronic and nucleonic shell structure effects in the superheavy element oganesson, the heaviest element discovered to date. Spin-orbit splitting in the 7 p electronic shell becomes so large (˜10 eV ) that Og is expected to show uniform-gas-like behavior in the valence region with a rather large dipole polarizability compared to the lighter rare gas elements. The nucleon localization in Og is also predicted to undergo a transition to the Thomas-Fermi gas behavior in the valence region. This effect, particularly strong for neutrons, is due to the high density of single-particle orbitals.
Deformation of the Galactic Centre stellar cusp due to the gravity of a growing gas disc

NASA Astrophysics Data System (ADS)

Kaur, Karamveer; Sridhar, S.

2018-06-01

The nuclear star cluster surrounding the massive black hole at the Galactic Centre consists of young and old stars, with most of the stellar mass in an extended, cuspy distribution of old stars. The compact cluster of young stars was probably born in situ in a massive accretion disc around the black hole. We investigate the effect of the growing gravity of the disc on the orbits of the old stars, using an integrable model of the deformation of a spherical star cluster with anisotropic velocity dispersions. A formula for the perturbed phase-space distribution function is derived using linear theory, and new density and surface density profiles are computed. The cusp undergoes a spheroidal deformation with the flattening increasing strongly at smaller distances from the black hole; the intrinsic axis ratio ˜0.8 at ˜0.15 pc. Stellar orbits are deformed such that they spend more time near the disc plane and sample the dense inner parts of the disc; this could result in enhanced stripping of the envelopes of red giant stars. Linear theory accounts only for orbits whose apsides circulate. The non-linear theory of adiabatic capture into resonance is needed to understand orbits whose apsides librate. The mechanism is a generic dynamical process, and it may be common in galactic nuclei.
Implications of Europa's broadband seismic response calculated from physically consistent models

NASA Astrophysics Data System (ADS)

Manga, M.; Panning, M. P.; Lekic, V.; Cammarano, F.; Romanowicz, B. A.

2005-12-01

Measurements of the seismic response of Europa remotely from an orbiter or using a lander can greatly expand our knowledge of the internal structure and thermal evolution and therefore of the potential for life. We explore a range of reasonable physical models of Europan 1D structure to determine the types of seismic signals relevant for discriminating between the various models. We calculate a range of thermodynamically consistent models constrained by the mass and moment of inertia. We start with either pyrolitic or chondritic mantle composition, and use a range of thermal structures consistent with the surface temperature and the presence of a liquid water ocean. These range from hot, convective mantle models where internal heating from tidal dissipation is important at all depths to relatively cold mantle with much less dissipation. The core can be either pure solid iron or liquid with iron and sulfur at eutectic concentrations. These models are used to calculate free oscillation catalogs that define the broadband seismic response for periods less than 10 seconds to many 1000's of seconds. Surface waves with periods between 10 and 100 seconds, which may be measurable from orbit, can be used to discriminate between different thicknesses of the ice shell, an important result for estimates of the availability of liquid water for life as well as for any potential lander mission. Thin shells with thicknesses of 5 km or less produce very dispersive surface wave trains with large amplitudes of displacement up to a few cm at distances of 400 km for a reasonable M_W 5 event, while thicker ice shells have somewhat lower amplitude and more impulsive surface waves. The lower frequency oscillations allow determination of the deep structure, including core radius and light element content as well as the attenuation structure, which is important to understand the thermal evolution and current heat budget of the icy moon. The presence of a liquid ocean layer also allows for very long-period modes which may allow strong tidal coupling with Io which can be another important input for the heat budget.
Simulations of mechanical failure in ice: Implications of terrestrial fracture models as applied to they icy satellites of the outer solar system

NASA Astrophysics Data System (ADS)

Walker, C. C.; Bassis, J. N.

2011-12-01

At the South Pole of Enceladus, a small icy moon orbiting Saturn, is a heavily fractured ice plain surrounded by a nearly-circular mountain range. Remarkably, the Cassini orbiter detected jets of water emanating from the icy shell and into space, originating from 4 parallel "tiger stripe" rifts within the center of the ice plain. The tiger stripes imaged on Enceladus are morphologically similar to rifts observed to form under extensional stress regimes in terrestrial ice shelves; the putative subsurface ocean hypothesized beneath the icy shell strengthens the analogy that their formation may have similar mechanical origins. Past studies have also suggested that the tiger stripes are the result of a process similar to that of mid-ocean ridge spreading on the Earth, but it remains to be seen whether or not such motion is consistent with the mountainous features seen at the circular cliff-like boundary of the region. In an attempt to understand the formation of these tiger stripes and their relationship to the observed mountain chains, we apply a conceptual model in which the ice is considered to be less like a continuous fluid body and, instead, behaves like a granular material made up of discrete blocks of ice. The tidal forces on the small moon tug on the shell enough that it has been cracked many times over, motivating the assumption that the ice exists in a continuum between wholly intact ice and highly pre-fractured ice. We employ several experimental setups with the intention of mapping the deformation of the south polar segment of the shell, to determine the processes that may contribute to its observed morphological state. These setups range from large scale topographical models, e.g., simulating the build up of mountains and processes that lead to overall elevation differences in the region, to small-scale, and focus on the more detailed level of fracturing. We explore our ice-shelf rifting analogy by modeling both icy moon fracturing and ice shelf rifting to compare and contrast the failure modes that we observe, results that bolster both our comparative platform and, importantly, our understanding of fracture in ice shelves on the Earth as well. A similar approach could be applied to the chaos regions of Europa, where fractures are prevalent and whose underlying causes are not well understood.
Understanding the quantum nature of low-energy C(3P j ) + He inelastic collisions.

PubMed

Bergeat, Astrid; Chefdeville, Simon; Costes, Michel; Morales, Sébastien B; Naulin, Christian; Even, Uzi; Kłos, Jacek; Lique, François

2018-05-01

Inelastic collisions that occur between open-shell atoms and other atoms or molecules, and that promote a spin-orbit transition, involve multiple interaction potentials. They are non-adiabatic by nature and cannot be described within the Born-Oppenheimer approximation; in particular, their theoretical modelling becomes very challenging when the collision energies have values comparable to the spin-orbit splitting. Here we study inelastic collisions between carbon in its ground state C( 3 P j=0 ) and helium atoms-at collision energies in the vicinity of spin-orbit excitation thresholds (~0.2 and 0.5 kJ mol -1 )-that result in spin-orbit excitation to C( 3 P j=1 ) and C( 3 P j=2 ). State-to-state integral cross-sections are obtained from crossed-beam experiments with a beam source that provides an almost pure beam of C( 3 P j=0 ) . We observe very good agreement between experimental and theoretical results (acquired using newly calculated potential energy curves), which validates our characterization of the quantum dynamical resonances that are observed. Rate coefficients at very low temperatures suitable for chemical modelling of the interstellar medium are also calculated.
Understanding the quantum nature of low-energy C(3Pj) + He inelastic collisions

NASA Astrophysics Data System (ADS)

Bergeat, Astrid; Chefdeville, Simon; Costes, Michel; Morales, Sébastien B.; Naulin, Christian; Even, Uzi; Kłos, Jacek; Lique, François

2018-05-01

Inelastic collisions that occur between open-shell atoms and other atoms or molecules, and that promote a spin-orbit transition, involve multiple interaction potentials. They are non-adiabatic by nature and cannot be described within the Born-Oppenheimer approximation; in particular, their theoretical modelling becomes very challenging when the collision energies have values comparable to the spin-orbit splitting. Here we study inelastic collisions between carbon in its ground state C(3Pj=0) and helium atoms—at collision energies in the vicinity of spin-orbit excitation thresholds ( 0.2 and 0.5 kJ mol-1)—that result in spin-orbit excitation to C(3Pj=1) and C(3Pj=2). State-to-state integral cross-sections are obtained from crossed-beam experiments with a beam source that provides an almost pure beam of C(3Pj=0) . We observe very good agreement between experimental and theoretical results (acquired using newly calculated potential energy curves), which validates our characterization of the quantum dynamical resonances that are observed. Rate coefficients at very low temperatures suitable for chemical modelling of the interstellar medium are also calculated.
Exact diagonalization library for quantum electron models

NASA Astrophysics Data System (ADS)

Iskakov, Sergei; Danilov, Michael

2018-04-01

We present an exact diagonalization C++ template library (EDLib) for solving quantum electron models, including the single-band finite Hubbard cluster and the multi-orbital impurity Anderson model. The observables that can be computed using EDLib are single particle Green's functions and spin-spin correlation functions. This code provides three different types of Hamiltonian matrix storage that can be chosen based on the model.
A Low-mass Exoplanet Candidate Detected by K2 Transiting the Praesepe M Dwarf JS 183

NASA Astrophysics Data System (ADS)

Pepper, Joshua; Gillen, Ed; Parviainen, Hannu; Hillenbrand, Lynne A.; Cody, Ann Marie; Aigrain, Suzanne; Stauffer, John; Vrba, Frederick J.; David, Trevor; Lillo-Box, Jorge; Stassun, Keivan G.; Conroy, Kyle E.; Pope, Benjamin J. S.; Barrado, David

2017-04-01

We report the discovery of a repeating photometric signal from a low-mass member of the Praesepe open cluster that we interpret as a Neptune-sized transiting planet. The star is JS 183 (HSHJ 163, EPIC 211916756), with T eff = 3325 ± 100 K, M * = 0.44 ± 0.04 M ⊙, R * = 0.44 ± 0.03 R ⊙, and {log}{g}* = 4.82+/- 0.06. The planet has an orbital period of 10.134588 days and a radius of R P = 0.32 ± 0.02 R J. Since the star is faint at V = 16.5 and J = 13.3, we are unable to obtain a measured radial velocity orbit, but we can constrain the companion mass to below about 1.7 M J, and thus well below the planetary boundary. JS 183b (since designated as K2-95b) is the second transiting planet found with K2 that resides in a several-hundred-megayear open cluster; both planets orbit mid-M dwarf stars and are approximately Neptune sized. With a well-determined stellar density from the planetary transit, and with an independently known metallicity from its cluster membership, JS 183 provides a particularly valuable test of stellar models at the fully convective boundary. We find that JS 183 is the lowest-density transit host known at the fully convective boundary, and that its very low density is consistent with current models of stars just above the fully convective boundary but in tension with the models just below the fully convective boundary.
Nonlocal screening effects on core-level photoemission spectra investigated by large-cluster models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okada, K.; Kotani, A.

1995-08-15

The copper 2{ital p} core-level x-ray photoemission spectrum in CuO{sub 2} plane systems is calculated by means of large-cluster models to investigate in detail the nonlocal screening effects, which were pointed out by van Veenendaal {ital et} {ital al}. [Phys. Rev. B 47, 11 462 (1993)]. Calculating the hole distributions for the initial and final states of photoemission, we show that the atomic coordination in a cluster strongly affects accessible final states. Accordingly, we point out that the interpretation for Cu{sub 3}O{sub 10} given by van Veenendaal {ital et} {ital al}. is not always general. Moreover, it is shown thatmore » the spectrum can be remarkably affected by whether or not the O 2{ital p}{sub {pi}} orbits are taken into account in the calculations. We also introduce a Hartree-Fock approximation in order to treat much larger-cluster models.« less
Titan gravity investigation with the Oceanus mission

NASA Astrophysics Data System (ADS)

Tortora, Paolo; Zannoni, Marco; Nimmo, Francis; Mazarico, Erwan; Iess, Luciano; Sotin, Christophe; Hayes, Alexander; Malaska, Michael

2017-04-01

Oceanus is a proposed mission for NASA's New Frontiers 4 Announcement of Opportunity to study Saturn's largest moon Titan. One of the main goals of Oceanus is to examine crustal properties and determine the potential interaction of organics with the subsurface ocean, with implications for potential habitability of Titan. To this end, Oceanus could potentially characterize the thickness of the external icy shell and determine the extent of convection in the shell. The product (average ice rigidity) x (ice shell thickness) can be retrieved from the Love numbers k2 and h2, which describe Titan's gravity and shape response to Saturn's tidal field during its orbital motion around the planet, using a combined analysis of gravity and topography but also measuring Titan's physical librations from gravity data and the on-board camera surface landmarks. The gravity science experiment is crucial to accomplish the mission goals, because precise orbit determination of the spacecraft provides a direct measure of Titan's static gravitational field, the real and imaginary parts of the Love number k2, and its rotational state (obliquity and amplitude of physical librations in longitude). Moreover, a precise spacecraft orbit reconstruction throughout the entire mission is necessary to process radar altimetry data and accurately measure Titan's h2 through crossover analysis. We present the expected accuracy in the estimation of the scientific parameters of interest, obtained through numerical simulations of the orbit determination of the Oceanus spacecraft during its 2-year mission around Titan. The main observable quantities used in the analysis are two-way Doppler data obtained from the frequency shift of a highly stable microwave carrier between the spacecraft and the stations of NASA's Deep Space Network. White Gaussian noise was added to the simulated data, with a realistic standard deviation obtained from an accurate noise budget derived from the experience with Cassini Ka-band Doppler data. A covariance analysis was carried out using a multi-arc approach, comparing different observational and modeling strategies, in particular for the non-gravitational perturbations. Our results show that Oceanus will allow estimating the real and imaginary parts of Titan's k2 to an accuracy of 0.0001, the gravity field to at least degree 12 with SNR of 10, and also provide spacecraft orbit reconstruction with a radial uncertainty better than 0.5 meter during the mission.
On feathers, bifurcations and shells: the dynamics of tidal streams across the mass scale

NASA Astrophysics Data System (ADS)

Amorisco, N. C.

2015-06-01

I present an organic description of the spectrum of regimes of collisionless tidal streams and define the orderings between the relevant physical quantities that shape their morphology. Three fundamental dichotomies are identified and described in the form of dimensionless inequalities. These govern (i) the speed of the stream's growth, (ii) the internal coherence of the stream and (iii) its thickness or opening angle, within and outside the orbital plane. The mechanisms through which such main qualitative properties are regulated and the relevant limiting cases are analysed. For example, the slope of the host's density profile strongly influences the speed of the stream's growth, in both length and width, as steeper density profiles enhance differential streaming. Internal coherence is the natural requirement for the appearance of substructure and overdensities in tidal debris, and I concentrate on the characteristic `feathering' typical of streams of star clusters. Overdensities and substructures are associated with minima in the relative streaming velocity of the stream members. For streams with high circularity, these are caused by the epicyclic oscillations of stars; however, for highly non-circular progenitor's orbits, internal substructure is caused by the oscillating differences in energy and actions with which material is shed at different orbital phases of the progenitor. This modulation results in different streaming speeds along the tidal arm: the streakline of material shed between two successive apocentric passages is folded along its length, pulled at its centre by the faster differential streaming of particles released near pericentre, which are therefore more widely scattered. When the stream is coherent enough, the same mechanism is potentially capable of generating a bimodal profile in the density distributions of the longer wraps of more massive progenitors, which I dub `bifurcations'. The conditions that allow streams to be internally coherent are explored and I comment on the cases of Palomar 5, Willman 1, the Anticenter and Sagittarius' streams. Analytical methods are accompanied by numerical experiments, performed using a purposely built generative model, also presented here.
Hypervelocity stars from young stellar clusters in the Galactic Centre

NASA Astrophysics Data System (ADS)

Fragione, G.; Capuzzo-Dolcetta, R.; Kroupa, P.

2017-05-01

The enormous velocities of the so-called hypervelocity stars (HVSs) derive, likely, from close interactions with massive black holes, binary stars encounters or supernova explosions. In this paper, we investigate the origin of HVSs as consequence of the close interaction between the Milky Way central massive black hole and a passing-by young stellar cluster. We found that both single and binary HVSs may be generated in a burst-like event, as the cluster passes near the orbital pericentre. High-velocity stars will move close to the initial cluster orbital plane and in the direction of the cluster orbital motion at the pericentre. The binary fraction of these HVS jets depends on the primordial binary fraction in the young cluster. The level of initial mass segregation determines the value of the average mass of the ejected stars. Some binary stars will merge, continuing their travel across and out of the Galaxy as blue stragglers.
Approximate Theoretical Model for the Five Electronic States (Ω = 5/2, 3/2, 3/2, 1/2, 1/2) Arising from the Ground 3d9 Configuration in Nickel Halide Molecules and for Rotational Levels of the Two Ω = 1/2 States in that Manifold

NASA Astrophysics Data System (ADS)

Cheung, Allan S.-C.

2011-06-01

An effective Hamiltonian for a non-rotating diatomic molecule containing only crystal-field and spin-orbit operators has been set up to describe the energies of the five spin-orbit components that arise in the ground electronic configuration of the nickel monohalides. The model assumes that bonding in the nickel halides has the approximate form Ni+X-, with an electronic 3d9 configuration plus closed shells on the Ni+ moiety and a closed shell configuration on the X&- moiety. Least-squares fits of the observed five spin-orbit components of the three lowest electronic states in NiF and NiCl are then carried out in terms of the three crystal field parameters C0, C2, C4 and the spin-orbit coupling constant A. Following this, the usual effective Hamiltonian B(J-L-S)^2 for a rotating diatomic molecule is used to derive expressions for the unusually large Ω-type doubling parameter p in the two Ω = 1/2 states in the 3d9 manifold. These expressions show (for certain sign conventions) that the sum of the two p values should be -2B, but that their difference can vary between -10B and +10B. The theoretical magnitudes for p are in good agreement with the two observed p values for both NiF and NiCl, but the signs are not. The experimental signs can be brought into agreement with the theoretical signs by a fairly massive change in +/- parity assignments in the NiF and NiCl literature. The last part of the talk will focus on the theoretical and experimental implications of these parity changes.

The effect of host cluster gravitational tidal forces on the internal dynamics of spiral galaxies

NASA Astrophysics Data System (ADS)

Mayer, Alexander

2013-04-01

New empirical observation by Bidin, Carraro, Mendez & Smith finds ``a lack of dark matter in the Solar neighborhood" (2012 ApJ 751, 30). This, and the discovery of a vast polar structure of Milky Way satellites by Pawlowski, Pflamm-Altenburg & Kroupa (2012 MNRAS 423, 1109), conflict with the prevailing interpretation of the measured Galactic rotation curve. Simulating the dynamical effects of host cluster tidal forces on galaxy disks reveals radial migration in a spiral structure and an orbital velocity that accelerates with increasing galactocentric radial coordinate. A virtual ``toy model,'' which is based on an Earth-orbiting system of particles and is physically realizable in principle, is available at GravitySim.net. Given the perturbing gravitational effect of the host cluster on a spiral galaxy disk and that a similar effect does not exist for the Solar System, the two systems represent distinct classes of gravitational dynamical systems. The observed `flat' and accelerating rotation curves of spiral galaxies can be attributed to gravitational interaction with the host cluster; no `dark matter halo' is required to explain the observable.
B80 and B101-103 clusters: Remarkable stability of the core-shell structures established by validated density functionalsa)

NASA Astrophysics Data System (ADS)

Li, Fengyu; Jin, Peng; Jiang, De-en; Wang, Lu; Zhang, Shengbai B.; Zhao, Jijun; Chen, Zhongfang

2012-02-01

Prompted by the very recent claim that the volleyball-shaped B80 fullerene [X. Wang, Phys. Rev. B 82, 153409 (2010), 10.1103/PhysRevB.82.153409] is lower in energy than the B80 buckyball [N. G. Szwacki, A. Sadrzadeh, and B. I. Yakobson, Phys. Rev. Lett. 98, 166804 (2007), 10.1103/PhysRevLett.98.166804] and core-shell structure [J. Zhao, L. Wang, F. Li, and Z. Chen, J. Phys. Chem. A 114, 9969 (2010), 10.1021/jp1018873], and inspired by the most recent finding of another core-shell isomer as the lowest energy B80 isomer [S. De, A. Willand, M. Amsler, P. Pochet, L. Genovese, and S. Goedecher, Phys. Rev. Lett. 106, 225502 (2011), 10.1103/PhysRevLett.106.225502], we carefully evaluated the performance of the density functional methods in the energetics of boron clusters and confirmed that the core-shell construction (stuffed fullerene) is thermodynamically the most favorable structural pattern for B80. Our global minimum search showed that both B101 and B103 also prefer a core-shell structure and that B103 can reach the complete core-shell configuration. We called for great attention to the theoretical community when using density functionals to investigate boron-related nanomaterials.
Lifetime of inner-shell hole states of Ar (2p) and Kr (3d) using equation-of-motion coupled cluster method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Aryya; Vaval, Nayana, E-mail: np.vaval@ncl.res.in; Pal, Sourav

2015-07-14

Auger decay is an efficient ultrafast relaxation process of core-shell or inner-shell excited atom or molecule. Generally, it occurs in femto-second or even atto-second time domain. Direct measurement of lifetimes of Auger process of single ionized and double ionized inner-shell state of an atom or molecule is an extremely difficult task. In this paper, we have applied the highly correlated complex absorbing potential-equation-of-motion coupled cluster (CAP-EOMCC) approach which is a combination of CAP and EOMCC approach to calculate the lifetime of the states arising from 2p inner-shell ionization of an Ar atom and 3d inner-shell ionization of Kr atom. Wemore » have also calculated the lifetime of Ar{sup 2+}(2p{sup −1}3p{sup −1}) {sup 1}D, Ar{sup 2+}(2p{sup −1}3p{sup −1}) {sup 1}S, and Ar{sup 2+}(2p{sup −1}3s{sup −1}) {sup 1}P double ionized states. The predicted results are compared with the other theoretical results as well as experimental results available in the literature.« less
The special growth history of central galaxies in groups and clusters

NASA Astrophysics Data System (ADS)

Nipoti, Carlo

2017-05-01

Central galaxies (CGs) in galaxy groups and clusters are believed to form and assemble a good portion of their stellar mass at early times, but they also accrete significant mass at late times via galactic cannibalism, that is merging with companion group or cluster galaxies that experience dynamical friction against the common host dark-matter halo. The effect of these mergers on the structure and kinematics of the CG depends not only on the properties of the accreted satellites, but also on the orbital parameters of the encounters. Here we present the results of numerical simulations aimed at estimating the distribution of merging orbital parameters of satellites cannibalized by the CGs in groups and clusters. As a consequence of dynamical friction, the satellites' orbits evolve losing energy and angular momentum, with no clear trend towards orbit circularization. The distributions of the orbital parameters of the central-satellite encounters are markedly different from the distributions found for halo-halo mergers in cosmological simulations. The orbits of satellites accreted by the CGs are on average less bound and less eccentric than those of cosmological halo-halo encounters. We provide fits to the distributions of the central-satellite merging orbital parameters that can be used to study the merger-driven evolution of the scaling relations of CGs.
Abrupt shape transition at neutron number N =60 : B (E 2 ) values in 94,96,98Sr from fast γ -γ timing

NASA Astrophysics Data System (ADS)

Régis, J.-M.; Jolie, J.; Saed-Samii, N.; Warr, N.; Pfeiffer, M.; Blanc, A.; Jentschel, M.; Köster, U.; Mutti, P.; Soldner, T.; Simpson, G. S.; Drouet, F.; Vancraeyenest, A.; de France, G.; Clément, E.; Stezowski, O.; Ur, C. A.; Urban, W.; Regan, P. H.; Podolyák, Zs.; Larijani, C.; Townsley, C.; Carroll, R.; Wilson, E.; Fraile, L. M.; Mach, H.; Paziy, V.; Olaizola, B.; Vedia, V.; Bruce, A. M.; Roberts, O. J.; Smith, J. F.; Scheck, M.; Kröll, T.; Hartig, A.-L.; Ignatov, A.; Ilieva, S.; Lalkovski, S.; Korten, W.; Mǎrginean, N.; Otsuka, T.; Shimizu, N.; Togashi, T.; Tsunoda, Y.

2017-05-01

Lifetimes of low-lying yrast states in neutron-rich 94,96,98Sr have been measured by Germanium-gated γ -γ fast timing with LaBr 3 (Ce ) detectors using the EXILL&FATIMA spectrometer at the Institut Laue-Langevin. Sr fission products were generated using cold-neutron-induced fission of 235U and stopped almost instantaneously within the thick target. The experimental B (E 2 ) values are compared with results of Monte Carlo shell-model calculations made without truncation on the occupation numbers of the orbits spanned by eight proton and eight neutron orbits and show good agreement. Similarly to the Zr isotopes, the abrupt shape transition in the Sr isotopes near neutron number N =60 is identified as being caused by many-proton excitations to its g9 /2 orbit.
Skyrme density functional description of the double magic 78Ni nucleus

NASA Astrophysics Data System (ADS)

Brink, D. M.; Stancu, Fl.

2018-06-01

We calculate the single-particle spectrum of the double magic nucleus 78Ni in a Hartree-Fock approach using the Skyrme density-dependent effective interaction containing central, spin-orbit, and tensor parts. We show that the tensor part has an important effect on the spin-orbit splitting of the proton 1 f orbit that may explain the survival of magicity so far from the stability valley. We confirm the inversion of the 1 f 5 /2 and 2 p 3 /2 levels at the neutron number 48 in the Ni isotopic chain expected from previous Monte Carlo shell-model calculations and supported by experimental observation.
Dynamics of test particles in thin-shell wormhole spacetimes

NASA Astrophysics Data System (ADS)

Diemer, Valeria; Smolarek, Elena

2013-09-01

Geodesic motion in traversable Schwarzschild and Kerr thin-shell wormholes constructed by the cut-and-paste method introduced by Visser (1989 Nucl. Phys. B 328 203; 1995 Wormholes: from Einstein to Hawking (Woodbury, MN: American Institute of Physics)) is studied. The orbits are calculated exactly in terms of elliptic functions and visualized with the help of embedding diagrams.
Faraday rotation enhancement of gold coated Fe2O3 nanoparticles: comparison of experiment and theory.

PubMed

Dani, Raj Kumar; Wang, Hongwang; Bossmann, Stefan H; Wysin, Gary; Chikan, Viktor

2011-12-14

Understanding plasmonic enhancement of nanoscale magnetic materials is important to evaluate their potential for application. In this study, the Faraday rotation (FR) enhancement of gold coated Fe(2)O(3) nanoparticles (NP) is investigated experimentally and theoretically. The experiment shows that the Faraday rotation of a Fe(2)O(3) NP solution changes from approximately 3 rad/Tm to 10 rad/Tm as 5 nm gold shell is coated on a 9.7 nm Fe(2)O(3) core at 632 nm. The results also show how the volume fraction normalized Faraday rotation varies with the gold shell thickness. From the comparison of experiment and calculated Faraday rotation based on the Maxwell-Garnett theory, it is concluded that the enhancement and shell dependence of Faraday rotation of Fe(2)O(3) NPs is a result of the shifting plasmon resonance of the composite NP. In addition, the clustering of the NPs induces a different phase lag on the Faraday signal, which suggests that the collective response of the magnetic NP aggregates needs to be considered even in solution. From the Faraday phase lag, the estimated time of the full alignment of the magnetic spins of bare (cluster size 160 nm) and gold coated NPs (cluster size 90 nm) are found to be 0.65 and 0.17 μs. The calculation includes a simple theoretical approach based on the Bruggeman theory to account for the aggregation and its effect on the Faraday rotation. The Bruggeman model provides a qualitatively better agreement with the experimentally observed Faraday rotation and points out the importance of making a connection between component properties and the average "effective" optical behavior of the Faraday medium containing magnetic nanoparticles. © 2011 American Institute of Physics
Folding and unfolding of large-size shell construction for application in Earth orbit

NASA Astrophysics Data System (ADS)

Kondyurin, Alexey; Pestrenina, Irena; Pestrenin, Valery; Rusakov, Sergey

2016-07-01

A future exploration of space requires a technology of large module for biological, technological, logistic and other applications in Earth orbits [1-3]. This report describes the possibility of using large-sized shell structures deployable in space. Structure is delivered to the orbit in the spaceship container. The shell is folded for the transportation. The shell material is either rigid plastic or multilayer prepreg comprising rigid reinforcements (such as reinforcing fibers). The unfolding process (bringing a construction to the unfolded state by loading the internal pressure) needs be considered at the presence of both stretching and bending deformations. An analysis of the deployment conditions (the minimum internal pressure bringing a construction from the folded state to the unfolded state) of large laminated CFRP shell structures is formulated in this report. Solution of this mechanics of deformable solids (MDS) problem of the shell structure is based on the following assumptions: the shell is made of components whose median surface has a reamer; in the separate structural element relaxed state (not stressed and not deformed) its median surface coincides with its reamer (this assumption allows choose the relaxed state of the structure correctly); structural elements are joined (sewn together) by a seam that does not resist rotation around the tangent to the seam line. The ways of large shell structures folding, whose median surface has a reamer, are suggested. Unfolding of cylindrical, conical (full and truncated cones), and large-size composite shells (cylinder-cones, cones-cones) is considered. These results show that the unfolding pressure of such large-size structures (0.01-0.2 atm.) is comparable to the deploying pressure of pneumatic parts (0.001-0.1 atm.) [3]. It would be possible to extend this approach to investigate the unfolding process of large-sized shells with ruled median surface or for non-developable surfaces. This research was financially supported by the Russian Fund for Basic Research (grants No. 15-01-07946_a and 14-08-96011_r_ural_a). 1. Briskman V., A.Kondyurin, K.Kostarev, V.Leontyev, M.Levkovich, A.Mashinsky, G.Nechitailo, T.Yudina, Polymerization in microgravity as a new process in space technology, Paper No IAA-97-IAA.12.1.07, 48th International Astronautical Congress, October 6-10, 1997, Turin Italy. 2. Kondyurin A., Pestrenina I., Pestrenin V., Kashin N., Naymushin A. Large-size deployable construction heated by solar irradiation free space, 40th COSPAR Scientific Assembly 2014. 3. V. M. Pestrenin, I. V. Pestrenina, S. V. Rusakov, and A. V. Kondyurin Deployment of large-size shell constructions by internal pressure, Mechanics of Composite Materials, 2015, Vol. 51, No 5, p. 629-636.
Ionization of pyridine: Interplay of orbital relaxation and electron correlation.

PubMed

Trofimov, A B; Holland, D M P; Powis, I; Menzies, R C; Potts, A W; Karlsson, L; Gromov, E V; Badsyuk, I L; Schirmer, J

2017-06-28

The valence shell ionization spectrum of pyridine was studied using the third-order algebraic-diagrammatic construction approximation scheme for the one-particle Green's function and the outer-valence Green's function method. The results were used to interpret angle resolved photoelectron spectra recorded with synchrotron radiation in the photon energy range of 17-120 eV. The lowest four states of the pyridine radical cation, namely, 2 A 2 (1a 2 -1 ), 2 A 1 (7a 1 -1 ), 2 B 1 (2b 1 -1 ), and 2 B 2 (5b 2 -1 ), were studied in detail using various high-level electronic structure calculation methods. The vertical ionization energies were established using the equation-of-motion coupled-cluster approach with single, double, and triple excitations (EOM-IP-CCSDT) and the complete basis set extrapolation technique. Further interpretation of the electronic structure results was accomplished using Dyson orbitals, electron density difference plots, and a second-order perturbation theory treatment for the relaxation energy. Strong orbital relaxation and electron correlation effects were shown to accompany ionization of the 7a 1 orbital, which formally represents the nonbonding σ-type nitrogen lone-pair (nσ) orbital. The theoretical work establishes the important roles of the π-system (π-π* excitations) in the screening of the nσ-hole and of the relaxation of the molecular orbitals in the formation of the 7a 1 (nσ) -1 state. Equilibrium geometric parameters were computed using the MP2 (second-order Møller-Plesset perturbation theory) and CCSD methods, and the harmonic vibrational frequencies were obtained at the MP2 level of theory for the lowest three cation states. The results were used to estimate the adiabatic 0-0 ionization energies, which were then compared to the available experimental and theoretical data. Photoelectron anisotropy parameters and photoionization partial cross sections, derived from the experimental spectra, were compared to predictions obtained with the continuum multiple scattering approach.
SL3-111-01516

NASA Image and Video Library

1973-07-01

SL3-111-1516 (July-September 1973) --- Astronaut Alan L. Bean, Skylab 3 commander, uses a battery powered shaver in the crew quarters of the Orbital Workshop (OWS) aboard the Skylab space station cluster in Earth orbit. Astronaut Bean, Owen K. Garriott, science pilot, and Jack R. Lousma, pilot, went on to successfully complete 59 days aboard the Skylab cluster in Earth orbit. Photo credit: NASA
Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

PubMed Central

Wang, Xu; Le, Anh-Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

2016-01-01

We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method. PMID:27025410
Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

NASA Astrophysics Data System (ADS)

Wang, Xu; Le, Anh-Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

2016-03-01

We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.
Systematic study of cluster radioactivity of superheavy nuclei

NASA Astrophysics Data System (ADS)

Zhang, Y. L.; Wang, Y. Z.

2018-01-01

The probable cluster radioactivity (CR) of 294118, 296120, and 298122 is studied by using the unified description (UD) formula, universal (UNIV) curve, Horoi formula, and universal decay law (UDL). The predictions by the former three models suggest that the probable emitted clusters are lighter nuclei, and the calculations within the UDL formula give a different prediction: that both the lighter clusters and heavier ones can be emitted from the parent nuclei. A further study on the competition between α decay and CR of Z =104 -124 isotopes is performed. The former three models predict that α decay is the dominant decay mode, but the UDL formula suggests that CR dominates over α decay for Z ≥118 nuclei and the isotopes of 118 292 -296 ,308 -318 , 120 , 284 -304 ,308 -324 and 122-322316 are the most likely candidates as the cluster emitters. Because the former three formulas are just preformation models, the lighter cluster emissions can be described. However, the UDL formula can predict the lighter and heavier CR owing to the inclusion of the preformation and fissionlike mechanisms. Finally, it is found that the shortest CR half-lives are always obtained when the daughter nuclei are around the double magic 208Pb within the UDL formula, which indicates that shell effect has an important influence on CR.
A Study Of Anomalous Stars and Binary Populations Within Open Clusters: Tests Of Theoretical Models

NASA Astrophysics Data System (ADS)

Geller, Aaron M.; Mathieu, Robert D.; Braden, Ella; Latham, David W.

2008-08-01

``Anomalous'' stars, such as blue stragglers and more recently sub- subgiants, have been an enduring challenge for stellar evolution theory. Recently it has become clear that in star clusters these systems are closely linked to the binary star populations. Furthermore, through advances in N-body modeling, we have come to realize that stellar dynamical processes play a central role in the formation of such anomalous stars. Indeed, these stars trace the interface between the classical fields of stellar evolution and stellar dynamics. We propose a thesis study to directly probe this interface through high-precision radial-velocity measurements of the anomalous stars and the binary populations in four open clusters. We have selected NGC 188 (7 Gyr), M67 (NGC 2682; 4 Gyr), NGC 6819 (2.4 Gyr), and M35 (NGC 2168; 150 Myr), as these span a wide range in age, are rich enough to provide statistically significant conclusions, and already have an extensive base of kinematic, spectroscopic, and photometric observations from the WIYN Open Cluster Study. Our proposed observations will define the spectroscopic hard binary populations (fraction, frequency distributions of orbital parameters, mass ratios) for orbital periods approaching the hard-soft boundary. These observations will also provide a comprehensive survey for anomalous stars, including secure establishment of their cluster membership. These data will allow us to perform the first detailed comparison to predictions from open cluster simulations of the binary populations among normal and anomalous stars, and thereby to constrain the evolutionary paths from one to the other.
A Study Of Anomalous Stars and Binary Populations Within Open Clusters: Tests Of Theoretical Models

NASA Astrophysics Data System (ADS)

Geller, Aaron M.; Mathieu, Robert D.; Gosnell, Natalie; Latham, David W.

2009-02-01

``Anomalous'' stars, such as blue stragglers and more recently sub- subgiants, have been an enduring challenge for stellar evolution theory. Recently it has become clear that in star clusters these systems are closely linked to the binary star populations. Furthermore, through advances in N-body modeling, we have come to realize that stellar dynamical processes play a central role in the formation of such anomalous stars. Indeed, these stars trace the interface between the classical fields of stellar evolution and stellar dynamics. We propose a thesis study to directly probe this interface through high-precision radial-velocity measurements of the anomalous stars and the binary populations in four open clusters. We have selected NGC 188 (7 Gyr), M67 (NGC 2682; 4 Gyr), NGC 6819 (2.4 Gyr), and M35 (NGC 2168; 150 Myr), as these span a wide range in age, are rich enough to provide statistically significant conclusions, and already have an extensive base of kinematic, spectroscopic, and photometric observations from the WIYN Open Cluster Study. Our proposed observations will define the spectroscopic hard binary populations (fraction, frequency distributions of orbital parameters, mass ratios) for orbital periods approaching the hard-soft boundary. These observations will also provide a comprehensive survey for anomalous stars, including secure establishment of their cluster membership. These data will allow us to perform the first detailed comparison to predictions from open cluster simulations of the binary populations among normal and anomalous stars, and thereby to constrain the evolutionary paths from one to the other.
A Study Of Anomalous Stars and Binary Populations Within Open Clusters: Tests Of Theoretical Models

NASA Astrophysics Data System (ADS)

Geller, Aaron M.; Mathieu, Robert D.; Braden, Ella; Latham, David W.

2008-02-01

``Anomalous'' stars, such as blue stragglers and more recently sub- subgiants, have been an enduring challenge for stellar evolution theory. Recently it has become clear that in star clusters these systems are closely linked to the binary star populations. Furthermore, through advances in N-body modeling, we have come to realize that stellar dynamical processes play a central role in the formation of such anomalous stars. Indeed, these stars trace the interface between the classical fields of stellar evolution and stellar dynamics. We propose a thesis study to directly probe this interface through high-precision radial-velocity measurements of the anomalous stars and the binary populations in four open clusters. We have selected NGC 188 (7 Gyr), M67 (NGC 2682; 4 Gyr), NGC 6819 (2.4 Gyr), and M35 (NGC 2168; 150 Myr), as these span a wide range in age, are rich enough to provide statistically significant conclusions, and already have an extensive base of kinematic, spectroscopic, and photometric observations from the WIYN Open Cluster Study. Our proposed observations will define the spectroscopic hard binary populations (fraction, frequency distributions of orbital parameters, mass ratios) for orbital periods approaching the hard-soft boundary. These observations will also provide a comprehensive survey for anomalous stars, including secure establishment of their cluster membership. These data will allow us to perform the first detailed comparison to predictions from open cluster simulations of the binary populations among normal and anomalous stars, and thereby to constrain the evolutionary paths from one to the other.
Peculiarities in velocity dispersion and surface density profiles of star clusters

NASA Astrophysics Data System (ADS)

Küpper, Andreas H. W.; Kroupa, Pavel; Baumgardt, Holger; Heggie, Douglas C.

2010-10-01

Based on our recent work on tidal tails of star clusters we investigate star clusters of a few 104Msolar by means of velocity dispersion profiles and surface density profiles. We use a comprehensive set of N-body computations of star clusters on various orbits within a realistic tidal field to study the evolution of these profiles with time, and ongoing cluster dissolution. From the velocity dispersion profiles we find that the population of potential escapers, i.e. energetically unbound stars inside the Jacobi radius, dominates clusters at radii above about 50 per cent of the Jacobi radius. Beyond 70 per cent of the Jacobi radius nearly all stars are energetically unbound. The velocity dispersion therefore significantly deviates from the predictions of simple equilibrium models in this regime. We furthermore argue that for this reason this part of a cluster cannot be used to detect a dark matter halo or deviations from the Newtonian gravity. By fitting templates to about 104 computed surface density profiles we estimate the accuracy which can be achieved in reconstructing the Jacobi radius of a cluster in this way. We find that the template of King works well for extended clusters on nearly circular orbits, but shows significant flaws in the case of eccentric cluster orbits. This we fix by extending this template with three more free parameters. Our template can reconstruct the tidal radius over all fitted ranges with an accuracy of about 10 per cent, and is especially useful in the case of cluster data with a wide radial coverage and for clusters showing significant extra-tidal stellar populations. No other template that we have tried can yield comparable results over this range of cluster conditions. All templates fail to reconstruct tidal parameters of concentrated clusters, however. Moreover, we find that the bulk of a cluster adjusts to the mean tidal field which it experiences and not to the tidal field at perigalacticon as has often been assumed in other investigations, i.e. a fitted tidal radius is a cluster's time average mean tidal radius and not its perigalactic one. Furthermore, we study the tidal debris in the vicinity of the clusters and find it to be well represented by a power law with a slope of -4 to -5. This steep slope we ascribe to the epicyclic motion of escaped stars in the tidal tails. Star clusters close to apogalacticon show a significantly shallower slope of up to -1, however. We suggest that clusters at apogalacticon can be identified by measuring this slope.
Hydrogen bonding interaction of small acetaldehyde clusters studied with core-electron excitation spectroscopy in the oxygen K-edge region

NASA Astrophysics Data System (ADS)

Tabayashi, K.; Chohda, M.; Yamanaka, T.; Tsutsumi, Y.; Takahashi, O.; Yoshida, H.; Taniguchi, M.

2010-06-01

In order to examine inner-shell electron excitation spectra of molecular clusters with strong multipole interactions, excitation spectra and time-of-flight (TOF) fragment-mass spectra of small acetaldehyde (AA) clusters have been studied under the beam conditions. The TOF spectra at the oxygen K-edge region showed an intense growth of the protonated clusters, MnH+ (M=CH3CHO) in the cluster beams. "cluster-specific" excitation spectra could be generated by monitoring partial-ion-yields of the protonated clusters. The most intense band of O1s→π*CO was found to shift to a higher energy by 0.15 eV relative to the monomer band upon clusterization. X-ray absorption spectra (XAS) were also calculated for the representative dimer configurations using a computer modelling program based on the density functional theory. The XAS prediction for the most stable (non-planar) configuration was found to give a close comparison with the cluster-band shift observed. The band shift was interpreted as being due to the HOMO-LUMO interaction within the complex where a contribution of vibrationally blue-shifting hydrogen bonding could be identified.
The Inferred Distribution of Liquid Water in Europa's Ice Shell: Implications for the Europa Lander Mission

NASA Astrophysics Data System (ADS)

Noviello, J. L.; Torrano, Z. A.; Rhoden, A.; Manga, M.

2017-12-01

A key objective of the Europa lander mission is to identify liquid water within 30 km of the lander (Europa Lander SDT report, 2017), to provide essential context with which to evaluate samples and enable assessment of Europa's overall habitability. To inform lander mission development, we utilize a model of surface feature formation that invokes liquid water within Europa's ice shell to map out the implied 3D distribution of liquid water and assess the likelihood of a lander to be within 30 km of liquid water given regional variability. Europa's surface displays a variety of microfeatures, also called lenticulae, including pits, domes, spots, and microchaos. A recent model by Manga and Michaut (2017) attributes these features to various stages in the thermal-mechanical evolution of liquid water intrusions (i.e. sills) within the ice shell, from sill emplacement to surface breaching (in the case of microchaos) to freezing of the sill. Pits are of particular interest because they appear only when liquid water is still present. Another key feature of the model is that the size of a microfeature at the surface is controlled by the depth of the sill. Hence, we can apply this model to regions of Europa that contain microfeatures to infer the size, depth, and spatial distribution of liquid water within the ice shell. We are creating a database of microfeatures that includes digitized, collated data from previous mapping efforts along with our own mapping study. We focus on images with 220 m/pixel resolution, which includes the regional mapping data sets. Analysis of a preliminary study area suggests that sills are typically located at depths of 2km or less from the surface. We will present analysis of the full database of microfeatures and the corresponding 3D distribution of sills implied by the model. Our preliminary analysis also shows that pits are clustered in some regions, consistent with previous results, although individual pits are also observed. We apply a statistical method, using the distribution of nearest neighbor distances, to quantify the degree of clustering and to determine the typical spatial separation among and between microfeature types. We will create density maps of microfeatures in several regions of Europa, and determine the likelihood that a lander will be within 30 km of a sill, assuming an arbitrary landing site.

Lithiation-induced zinc clustering of Zn 3, Zn 12, and Zn 18 units in Zintl-like Ca ~30Li 3+xZn 60-x (x=0.44-1.38)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Qisheng

2014-11-14

Zinc clusters are not common for binary intermetallics with relatively low zinc content, but this work shows that zinc clustering can be triggered by lithiation, as exemplified by Ca ~30Li 3+xZn 60-x, P6/mmm, Z = 1, which can be directly converted from CaZn 2. Two end members of the solid solution (x = 0.44 and 1.38) were established and structurally characterized by single-crystal X-ray diffraction analyses: Ca 30Li 3.44(6)Zn59.56(6), a = 15.4651(9) Å, c = 9.3898(3) Å; Ca 30.45(2)Li 4.38(6)Zn 58.62(6), a = 15.524(3) Å, c = 9.413(2) Å. The structures of Ca ~30Li 3+xZn 60-x feature a condensed anionicmore » network of Zn3 triangles, lithium-centered Zn12 icosahedra, and arachno-(Zn,Li)18 tubular clusters that are surrounded respectively by Ca 14, Ca 20, and Ca 30 polyhedra. These polyhedra share faces and form a clathrate-like cationic framework. The specific occupation of lithium in the structure is consistent with theoretical “coloring” analyses. Analysis by the linear muffin-tin orbital (LMTO) method within the atomic sphere approximation reveals that Ca ~30Li 3+xZn 60-x is a metallic, Zintl-like phase with an open-shell electronic structure. The contribution of Ca–Zn polar covalent interactions is about 41%.« less
Unusual behavior in magnesium-copper cluster matter produced by helium droplet mediated deposition.

PubMed

Emery, S B; Xin, Y; Ridge, C J; Buszek, R J; Boatz, J A; Boyle, J M; Little, B K; Lindsay, C M

2015-02-28

We demonstrate the ability to produce core-shell nanoclusters of materials that typically undergo intermetallic reactions using helium droplet mediated deposition. Composite structures of magnesium and copper were produced by sequential condensation of metal vapors inside the 0.4 K helium droplet baths and then gently deposited onto a substrate for analysis. Upon deposition, the individual clusters, with diameters ∼5 nm, form a cluster material which was subsequently characterized using scanning and transmission electron microscopies. Results of this analysis reveal the following about the deposited cluster material: it is in the un-alloyed chemical state, it maintains a stable core-shell 5 nm structure at sub-monolayer quantities, and it aggregates into unreacted structures of ∼75 nm during further deposition. Surprisingly, high angle annular dark field scanning transmission electron microscopy images revealed that the copper appears to displace the magnesium at the core of the composite cluster despite magnesium being the initially condensed species within the droplet. This phenomenon was studied further using preliminary density functional theory which revealed that copper atoms, when added sequentially to magnesium clusters, penetrate into the magnesium cores.
Radial-orbit instability in modified Newtonian dynamics

NASA Astrophysics Data System (ADS)

Nipoti, Carlo; Ciotti, Luca; Londrillo, Pasquale

2011-07-01

The stability of radially anisotropic spherical stellar systems in modified Newtonian dynamics (MOND) is explored by means of numerical simulations performed with the N-body code N-MODY. We find that Osipkov-Merritt MOND models require for stability larger minimum anisotropy radii than equivalent Newtonian systems (ENSs) with the dark matter, and also than purely baryonic Newtonian models with the same density profile. The maximum value for stability of the Fridman-Polyachenko-Shukhman parameter in MOND models is lower than in ENSs, but higher than in Newtonian models with no dark matter. We conclude that MOND systems are substantially more prone to radial-orbit instability than ENSs with dark matter, while they are able to support a larger amount of kinetic energy stored in radial orbits than purely baryonic Newtonian systems. An explanation of these results is attempted and their relevance to the MOND interpretation of the observed kinematics of globular clusters, dwarf spheroidal and elliptical galaxies is briefly discussed.
Size-Dependent Specific Surface Area of Nanoporous Film Assembled by Core-Shell Iron Nanoclusters

DOE PAGES

Antony, Jiji; Nutting, Joseph; Baer, Donald R.; ...

2006-01-01

Nmore » anoporous films of core-shell iron nanoclusters have improved possibilities for remediation, chemical reactivity rate, and environmentally favorable reaction pathways. Conventional methods often have difficulties to yield stable monodispersed core-shell nanoparticles. We produced core-shell nanoclusters by a cluster source that utilizes combination of Fe target sputtering along with gas aggregations in an inert atmosphere at 7 ∘ C . Sizes of core-shell iron-iron oxide nanoclusters are observed with transmission electron microscopy (TEM). The specific surface areas of the porous films obtained from Brunauer-Emmett-Teller (BET) process are size-dependent and compared with the calculated data.« less
Astrophysical reaction rates from a symmetry-informed first-principles perspective

NASA Astrophysics Data System (ADS)

Dreyfuss, Alison; Launey, Kristina; Baker, Robert; Draayer, Jerry; Dytrych, Tomas

2017-01-01

With a view toward a new unified formalism for studying bound and continuum states in nuclei, to understand stellar nucleosynthesis from a fully ab initio perspective, we studied the nature of surface α-clustering in 20Ne by considering the overlap of symplectic states with cluster-like states. We compute the spectroscopic amplitudes and factors, α-decay width, and absolute resonance strength - characterizing major contributions to the astrophysical reaction rate through a low-lying 1- resonant state in 20Ne. As a next step, we consider a fully microscopic treatment for the n+4 He system, based on the successful first-principles No-Core Shell Model/Resonating Group Method (NCSM/RGM) for light nuclei, but with the capability to reach intermediate-mass nuclei. The new model takes advantage of the symmetry-based concept central to the Symmetry-Adapted No-Core Shell Model (SA-NCSM) to reduce computational complexity in physically-informed and methodical way, with sights toward first-principles calculations of rates for important astrophysical reactions, such as the 23 Al(p , γ) 24 Si reaction, believed to have a strong influence on X-ray burst light curves. Supported by the U.S. NSF (OCI-0904874, ACI -1516338) and the U.S. DOE (DE-SC0005248), and benefitted from computing resources provided by Blue Waters and the LSU Center for Computation & Technology.
Ring/Shell Ion Distributions at Geosynchronous Orbit

NASA Astrophysics Data System (ADS)

Thomsen, M. F.; Denton, M. H.; Gary, S. P.; Liu, Kaijun; Min, Kyungguk

2017-12-01

One year's worth of plasma observations from geosynchronous orbit is examined for ion distributions that may simultaneously be subject to the ion Bernstein (IB) instability (generating fast magnetosonic waves) and the Alfvén cyclotron (AC) instability (generating electromagnetic ion cyclotron waves). Confirming past analyses, distributions with robust ∂fp(v⊥)/∂v⊥ > 0 near v|| = 0, which we denote as "ring/shell" distributions, are commonly found primarily on the dayside of the magnetosphere. A new approach to high-fidelity representation of the observed ring/shell distribution functions in a form readily suited to both analytical moment calculation and linear dispersion analysis is presented, which allows statistical analysis of the ring/shell properties. The ring/shell temperature anisotropy is found to have a clear upper limit that depends on the parallel beta of the ring/shell (β||r) in a manner that is diagnostic of the operation of the AC instability. This upper limit is only reached in the postnoon events, which are primarily produced by the energy- and pitch angle-dependent magnetic drifts of substorm-injected ions. Further, it is primarily the leading edge of such injections, where the distribution is strongly ring-like, that the AC instability appears to be operating. By contrast, the ratio of the ring energy to the Alfvén energy remains well within the range of 0.25-4.0 suitable for IB instability throughout essentially all of the events, except those that occur in denser cold plasma of the outer plasmasphere.
De novo modeling of the F420-reducing [NiFe]-hydrogenase from a methanogenic archaeon by cryo-electron microscopy

PubMed Central

Mills, Deryck J; Vitt, Stella; Strauss, Mike; Shima, Seigo; Vonck, Janet

2013-01-01

Methanogenic archaea use a [NiFe]-hydrogenase, Frh, for oxidation/reduction of F420, an important hydride carrier in the methanogenesis pathway from H2 and CO2. Frh accounts for about 1% of the cytoplasmic protein and forms a huge complex consisting of FrhABG heterotrimers with each a [NiFe] center, four Fe-S clusters and an FAD. Here, we report the structure determined by near-atomic resolution cryo-EM of Frh with and without bound substrate F420. The polypeptide chains of FrhB, for which there was no homolog, was traced de novo from the EM map. The 1.2-MDa complex contains 12 copies of the heterotrimer, which unexpectedly form a spherical protein shell with a hollow core. The cryo-EM map reveals strong electron density of the chains of metal clusters running parallel to the protein shell, and the F420-binding site is located at the end of the chain near the outside of the spherical structure. DOI: http://dx.doi.org/10.7554/eLife.00218.001 PMID:23483797
DOE Office of Scientific and Technical Information (OSTI.GOV)

Antonini, Fabio, E-mail: antonini@cita.utoronto.ca

We use N-body simulations as well as analytical techniques to study the long-term dynamical evolution of stellar black holes (BHs) at the Galactic center (GC) and to put constraints on their number and mass distribution. Starting from models that have not yet achieved a state of collisional equilibrium, we find that timescales associated with cusp regrowth can be longer than the Hubble time. Our results cast doubts on standard models that postulate high densities of BHs near the GC and motivate studies that start from initial conditions that correspond to well-defined physical models. For the first time, we consider themore » distribution of BHs in a dissipationless model for the formation of the Milky Way nuclear cluster (NC), in which massive stellar clusters merge to form a compact nucleus. We simulate the consecutive merger of ∼10 clusters containing an inner dense sub-cluster of BHs. After the formed NC is evolved for ∼5 Gyr, the BHs do form a steep central cusp, while the stellar distribution maintains properties that resemble those of the GC NC. Finally, we investigate the effect of BH perturbations on the motion of the GC S-stars as a means of constraining the number of the perturbers. We find that reproducing the quasi-thermal character of the S-star orbital eccentricities requires ≳ 1000 BHs within 0.1 pc of Sgr A*. A dissipationless formation scenario for the GC NC is consistent with this lower limit and therefore could reconcile the need for high central densities of BHs (to explain the S-stars orbits) with the 'missing-cusp' problem of the GC giant star population.« less
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Bannwarth, Christoph

2016-08-07

The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the wellmore » established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H–Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first benchmarked for vertical excitation energies of open- and closed-shell systems in comparison to other semi-empirical methods and applied to exemplary problems in electronic spectroscopy. As side products of the development, a robust and efficient valence electron TB method for the accurate determination of atomic charges as well as a more accurate calculation scheme of dipole rotatory strengths within the Tamm-Dancoff approximation is proposed.« less
Asteroid clusters similar to asteroid pairs

NASA Astrophysics Data System (ADS)

Pravec, Petr; Vokrouhlicky, David; Fatka, Petr; Kusnirák, Peter; Hornoch, Kamil; Galád, Adrián

2016-10-01

We study five small, tight and young clusters of asteroids. They are placed around following largest (primary) bodies: (11842) Kap'bos, (14627) Emilkowalski, (16598) 1992 YC2, (21509) Lucascavin and (39991) 1998 HR37. Each cluster has 2-4 secondaries that are tightly clustered around the primary body, with distance in the 5-dimensional space of mean orbital elements mostly within 10 m/s, and always < 23 m/s. Backward orbital integrations indicate that they formed between 105 and 106 yr ago. In the P1-q space, where P1 is the primary's spin period and q = Σ Mj/M1 is the total secondary-to-primary mass ratio, the clusters lie in the same range as asteroid pairs formed by rotational fission. We have extended the model of a proto-system separation after rotational fission by Pravec et al. (2010) for application to systems with more than one secondary and found a perfect match for the five tight clusters. We find these clusters to be similar to asteroid pairs and we suggest that they are "extended pairs", having 2-4 escaped secondaries rather than just one secondary as in the case of an asteroid pair. We compare them to six young mini-families (1270) Datura, (2384) Schulhof, (3152) Jones, (6825) Irvine, (10321) Rampo and (20674) 1999 VT1. These mini-families have similar ages, but they have a higher number of members and/or they show a significantly larger spread in the mean orbital elements (dmean on an order of tens m/s) than the five tight clusters. In the P1-q space, all but one of the mini-families lie in the same range as asteroid pairs and the tight clusters; the exception is the mini-family of (3152) Jones which appears to be a collisional family. A possibility that the other five mini-families were also formed by rotational fission as we suggest for the tight clusters ("extended asteroid pairs") is being explored.Reference:Pravec, P., et al. Formation of asteroid pairs by rotational fission. Nature 466, 1085-1088.
Mixing of t2 g-eg orbitals in 4 d and 5 d transition metal oxides

NASA Astrophysics Data System (ADS)

Stamokostas, Georgios L.; Fiete, Gregory A.

2018-02-01

Using exact diagonalization, we study the spin-orbit coupling and interaction-induced mixing between t2 g and egd -orbital states in a cubic crystalline environment, as commonly occurs in transition metal oxides. We make a direct comparison with the widely used t2 g-only or eg-only models, depending on electronic filling. We consider all electron fillings of the d shell and compute the total magnetic moment, the spin, the occupancy of each orbital, and the effective spin-orbit coupling strength (renormalized through interaction effects) in terms of the bare interaction parameters, spin-orbit coupling, and crystal-field splitting, focusing on the parameter ranges relevant to 4 d and 5 d transition metal oxides. In various limits, we provide perturbative results consistent with our numerical calculations. We find that the t2 g-eg mixing can be large, with up to 20% occupation of orbitals that are nominally "empty," which has experimental implications for the interpretation of the branching ratio in experiments, and can impact the effective local moment Hamiltonian used to study magnetic phases and magnetic excitations in transition metal oxides. Our results can aid the theoretical interpretation of experiments on these materials, which often fall in a regime of intermediate coupling with respect to electron-electron interactions.
Impact-parameter dependence of the energy loss of fast molecular clusters in hydrogen

NASA Astrophysics Data System (ADS)

Fadanelli, R. C.; Grande, P. L.; Schiwietz, G.

2008-03-01

The electronic energy loss of molecular clusters as a function of impact parameter is far less understood than atomic energy losses. For instance, there are no analytical expressions for the energy loss as a function of impact parameter for cluster ions. In this work, we describe two procedures to evaluate the combined energy loss of molecules: Ab initio calculations within the semiclassical approximation and the coupled-channels method using atomic orbitals; and simplified models for the electronic cluster energy loss as a function of the impact parameter, namely the molecular perturbative convolution approximation (MPCA, an extension of the corresponding atomic model PCA) and the molecular unitary convolution approximation (MUCA, a molecular extension of the previous unitary convolution approximation UCA). In this work, an improved ansatz for MPCA is proposed, extending its validity for very compact clusters. For the simplified models, the physical inputs are the oscillators strengths of the target atoms and the target-electron density. The results from these models applied to an atomic hydrogen target yield remarkable agreement with their corresponding ab initio counterparts for different angles between cluster axis and velocity direction at specific energies of 150 and 300 keV/u.
Understanding the interface of six-shell cuboctahedral and icosahedral palladium clusters on reduced graphene oxide: experimental and theoretical study.

PubMed

Gracia-Espino, Eduardo; Hu, Guangzhi; Shchukarev, Andrey; Wågberg, Thomas

2014-05-07

Studies on noble-metal-decorated carbon nanostructures are reported almost on a daily basis, but detailed studies on the nanoscale interactions for well-defined systems are very rare. Here we report a study of reduced graphene oxide (rGOx) homogeneously decorated with palladium (Pd) nanoclusters with well-defined shape and size (2.3 ± 0.3 nm). The rGOx was modified with benzyl mercaptan (BnSH) to improve the interaction with Pd clusters, and N,N-dimethylformamide was used as solvent and capping agent during the decoration process. The resulting Pd nanoparticles anchored to the rGOx-surface exhibit high crystallinity and are fully consistent with six-shell cuboctahedral and icosahedral clusters containing ~600 Pd atoms, where 45% of these are located at the surface. According to X-ray photoelectron spectroscopy analysis, the Pd clusters exhibit an oxidized surface forming a PdO(x) shell. Given the well-defined experimental system, as verified by electron microscopy data and theoretical simulations, we performed ab initio simulations using 10 functionalized graphenes (with vacancies or pyridine, amine, hydroxyl, carboxyl, or epoxy groups) to understand the adsorption process of BnSH, their further role in the Pd cluster formation, and the electronic properties of the graphene-nanoparticle hybrid system. Both the experimental and theoretical results suggest that Pd clusters interact with functionalized graphene by a sulfur bridge while the remaining Pd surface is oxidized. Our study is of significant importance for all work related to anchoring of nanoparticles on nanocarbon-based supports, which are used in a variety of applications.
THE CLUSTER LENSING AND SUPERNOVA SURVEY WITH HUBBLE: AN OVERVIEW

DOE Office of Scientific and Technical Information (OSTI.GOV)

Postman, Marc; Coe, Dan; Bradley, Larry

2012-04-01

The Cluster Lensing And Supernova survey with Hubble (CLASH) is a 524-orbit Multi-Cycle Treasury Program to use the gravitational lensing properties of 25 galaxy clusters to accurately constrain their mass distributions. The survey, described in detail in this paper, will definitively establish the degree of concentration of dark matter in the cluster cores, a key prediction of structure formation models. The CLASH cluster sample is larger and less biased than current samples of space-based imaging studies of clusters to similar depth, as we have minimized lensing-based selection that favors systems with overly dense cores. Specifically, 20 CLASH clusters are solelymore » X-ray selected. The X-ray-selected clusters are massive (kT > 5 keV) and, in most cases, dynamically relaxed. Five additional clusters are included for their lensing strength ({theta}{sub Ein} > 35'' at z{sub s} = 2) to optimize the likelihood of finding highly magnified high-z (z > 7) galaxies. A total of 16 broadband filters, spanning the near-UV to near-IR, are employed for each 20-orbit campaign on each cluster. These data are used to measure precise ({sigma}{sub z} {approx} 0.02(1 + z)) photometric redshifts for newly discovered arcs. Observations of each cluster are spread over eight epochs to enable a search for Type Ia supernovae at z > 1 to improve constraints on the time dependence of the dark energy equation of state and the evolution of supernovae. We present newly re-derived X-ray luminosities, temperatures, and Fe abundances for the CLASH clusters as well as a representative source list for MACS1149.6+2223 (z 0.544).« less
Asteroid clusters similar to asteroid pairs

NASA Astrophysics Data System (ADS)

Pravec, P.; Fatka, P.; Vokrouhlický, D.; Scheeres, D. J.; Kušnirák, P.; Hornoch, K.; Galád, A.; Vraštil, J.; Pray, D. P.; Krugly, Yu. N.; Gaftonyuk, N. M.; Inasaridze, R. Ya.; Ayvazian, V. R.; Kvaratskhelia, O. I.; Zhuzhunadze, V. T.; Husárik, M.; Cooney, W. R.; Gross, J.; Terrell, D.; Világi, J.; Kornoš, L.; Gajdoš, Š.; Burkhonov, O.; Ehgamberdiev, Sh. A.; Donchev, Z.; Borisov, G.; Bonev, T.; Rumyantsev, V. V.; Molotov, I. E.

2018-04-01

We studied the membership, size ratio and rotational properties of 13 asteroid clusters consisting of between 3 and 19 known members that are on similar heliocentric orbits. By backward integrations of their orbits, we confirmed their cluster membership and estimated times elapsed since separation of the secondaries (the smaller cluster members) from the primary (i.e., cluster age) that are between 105 and a few 106 years. We ran photometric observations for all the cluster primaries and a sample of secondaries and we derived their accurate absolute magnitudes and rotation periods. We found that 11 of the 13 clusters follow the same trend of primary rotation period vs mass ratio as asteroid pairs that was revealed by Pravec et al. (2010). We generalized the model of the post-fission system for asteroid pairs by Pravec et al. (2010) to a system of N components formed by rotational fission and we found excellent agreement between the data for the 11 asteroid clusters and the prediction from the theory of their formation by rotational fission. The two exceptions are the high-mass ratio (q > 0.7) clusters of (18777) Hobson and (22280) Mandragora for which a different formation mechanism is needed. Two candidate mechanisms for formation of more than one secondary by rotational fission were published: the secondary fission process proposed by Jacobson and Scheeres (2011) and a cratering collision event onto a nearly critically rotating primary proposed by Vokrouhlický et al. (2017). It will have to be revealed from future studies which of the clusters were formed by one or the other process. To that point, we found certain further interesting properties and features of the asteroid clusters that place constraints on the theories of their formation, among them the most intriguing being the possibility of a cascade disruption for some of the clusters.
Relativistic effects in electron impact ionization from the p-orbital

NASA Astrophysics Data System (ADS)

Haque, A. K. F.; Uddin, M. A.; Basak, A. K.; Karim, K. R.; Saha, B. C.; Malik, F. B.

2006-06-01

The parameters of our recent modification of BELI formula (MBELL) [A.K.F. Haque, M.A. Uddin, A.K. Basak, K.R. Karim, B.C. Saha, Phys. Rev. A 73 (2006) 012708] are generalized in terms of the orbital quantum numbers nl to evaluate the electron impact ionization (EII) cross sections of a wide range of isoelectronic targets (H to Ne series) and incident energies. For both the open and closed p-shell targets, the present MBELL results with a single parameter set, agree nicely with the experimental cross sections. The relativistic effect of ionization in the 2p subshell of U82+ for incident energies up to 250 MeV is well accounted for by the prescribed parameters of the model.
Theoretical study of the H2 reaction with a Pt4 (111) cluster

NASA Astrophysics Data System (ADS)

Cruz, A.; Bertin, V.; Poulain, E.; Benitez, J. I.; Castillo, S.

2004-04-01

The Cs symmetry reaction of the H2 molecule on a Pt4 (111) clusters, has been studied using ab initio multiconfiguration self-consistent field plus extensive multireference configuration interaction variational and perturbative calculations. The H2 interaction by the vertex and by the base of a tetrahedral Pt4 cluster were studied in ground and excited triplet and singlet states (closed and open shells), where the reaction curves are obtained through many avoided crossings. The Pt4 cluster captures and activates the hydrogen molecule; it shows a similar behavior compared with other Ptn (n=1,2,3) systems. The Pt4 cluster in their lowest five open and closed shell electronic states: 3B2, 1B2, 1A1 3A1, 1A1, respectively, may capture and dissociate the H2 molecule without activation barriers for the hydrogen molecule vertex approach. For the threefolded site reaction, i.e., by the base, the situation is different, the hydrogen adsorption presents some barriers. The potential energy minima occur outside and inside the cluster, with strong activation of the H-H bond. In all cases studied, the Pt4 cluster does not absorb the hydrogen molecule.
Chaotic Dynamics of Trans-Neptunian Objects Perturbed by Planet Nine

NASA Astrophysics Data System (ADS)

Hadden, Sam; Li, Gongjie; Payne, Matthew J.; Holman, Matthew J.

2018-06-01

Observations of clustering among the orbits of the most distant trans-Neptunian objects (TNOs) has inspired interest in the possibility of an undiscovered ninth planet lurking in the outskirts of the solar system. Numerical simulations by a number of authors have demonstrated that, with appropriate choices of planet mass and orbit, such a planet can maintain clustering in the orbital elements of the population of distant TNOs, similar to the observed sample. However, many aspects of the rich underlying dynamical processes induced by such a distant eccentric perturber have not been fully explored. We report the results of our investigation of the dynamics of coplanar test-particles that interact with a massive body on an circular orbit (Neptune) and a massive body on a more distant, highly eccentric orbit (the putative Planet Nine). We find that a detailed examination of our idealized simulations affords tremendous insight into the rich test-particle dynamics that are possible. In particular, we find that chaos and resonance overlap plays an important role in particles’ dynamical evolution. We develop a simple mapping model that allows us to understand, in detail, the web of overlapped mean-motion resonances explored by chaotically evolving particles. We also demonstrate that gravitational interactions with Neptune can have profound effects on the orbital evolution of particles. Our results serve as a starting point for a better understanding of the dynamical behavior observed in more complicated simulations that can be used to constrain the mass and orbit of Planet Nine.
SWIFT REVEALS A ∼5.7 DAY SUPER-ORBITAL PERIOD IN THE M31 GLOBULAR CLUSTER X-RAY BINARY XB158

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnard, R.; Garcia, M. R.; Murray, S. S.

2015-03-01

The M31 globular cluster X-ray binary XB158 (a.k.a. Bo 158) exhibits intensity dips on a 2.78 hr period in some observations, but not others. The short period suggests a low mass ratio, and an asymmetric, precessing disk due to additional tidal torques from the donor star since the disk crosses the 3:1 resonance. Previous theoretical three-dimensional smoothed particle hydrodynamical modeling suggested a super-orbital disk precession period 29 ± 1 times the orbital period, i.e., ∼81 ± 3 hr. We conducted a Swift monitoring campaign of 30 observations over ∼1 month in order to search for evidence of such a super-orbital period. Fitting the 0.3-10 keV Swift X-Ray Telescopemore » luminosity light curve with a sinusoid yielded a period of 5.65 ± 0.05 days, and a >5σ improvement in χ{sup 2} over the best fit constant intensity model. A Lomb-Scargle periodogram revealed that periods of 5.4-5.8 days were detected at a >3σ level, with a peak at 5.6 days. We consider this strong evidence for a 5.65 day super-orbital period, ∼70% longer than the predicted period. The 0.3-10 keV luminosity varied by a factor of ∼5, consistent with variations seen in long-term monitoring from Chandra. We conclude that other X-ray binaries exhibiting similar long-term behavior are likely to also be X-ray binaries with low mass ratios and super-orbital periods.« less
Photoelectron Spectroscopy and Density Functional Theory Studies of Iron Sulfur (FeS)m- (m = 2-8) Cluster Anions: Coexisting Multiple Spin States.

PubMed

Yin, Shi; Bernstein, Elliot R

2017-10-05

Iron sulfur cluster anions (FeS) m - (m = 2-8) are studied by photoelectron spectroscopy (PES) at 3.492 eV (355 nm) and 4.661 eV (266 nm) photon energies, and by density functional theory (DFT) calculations. The most probable structures and ground state spin multiplicities for (FeS) m - (m = 2-8) clusters are tentatively assigned through a comparison of their theoretical and experiment first vertical detachment energy (VDE) values. Many spin states lie within 0.5 eV of the ground spin state for the larger (FeS) m - (m ≥ 4) clusters. Theoretical VDEs of these low lying spin states are in good agreement with the experimental VDE values. Therefore, multiple spin states of each of these iron sulfur cluster anions probably coexist under the current experimental conditions. Such available multiple spin states must be considered when evaluating the properties and behavior of these iron sulfur clusters in real chemical and biological systems. The experimental first VDEs of (FeS) m - (m = 1-8) clusters are observed to change with the cluster size (number m). The first VDE trends noted can be related to the different properties of the highest singly occupied molecular orbitals (NBO, HSOMOs) of each cluster anion. The changing nature of the NBO/HSOMO of these (FeS) m - (m = 1-8) clusters from a p orbital on S, to a d orbital on Fe, and to an Fe-Fe bonding orbital is probably responsible for the observed increasing trend for their first VDEs with respect to m.

Too Little, Too Late: How the Tidal Evolution of Hot Jupiters Affects Transit Surveys of Clusters

NASA Technical Reports Server (NTRS)

Debes, John H.; Jackson, Brian

2010-01-01

The tidal evolution of hot Jupiters may change the efficiency of transit surveys of stellar clusters. The orbital decay that hot Jupiters suffer may result in their destruction, leaving fewer transiting planets in older clusters. We calculate the impact tidal evolution has for different assumed stellar populations, including that of 47 Tuc, a globular cluster that was the focus of an intense HST search for transits. We find that in older clusters one expects to detect fewer transiting planets by a factor of two for surveys sensitive to Jupiter-like planets in orbits out to 0.5 AU, and up to a factor of 25 for surveys sensitive to Jupiter-like planets in orbits out to 0.08 AU. Additionally, tidal evolution affects the distribution of transiting planets as a function of semi-major axis, producing larger orbital period gaps for transiting planets as the age of the cluster increases. Tidal evolution can explain the lack of detected exoplanets in 47 Tuc without invoking other mechanisms. Four open clusters residing within the Kepler fields of view have ages that span 0.4-8 Gyr-if Kepler can observe a significant number of planets in these clusters, it will provide key tests for our tidal evolution hypothesis. Finally, our results suggest that observers wishing to discover transiting planets in clusters must have sufficient accuracy to detect lower mass planets, search larger numbers of cluster members, or have longer observation windows to be confident that a significant number of transits will occur for a population of stars.
The Interior and Orbital Evolution of Charon as Preserved in Its Geologic Record

NASA Technical Reports Server (NTRS)

Rhoden, Alyssa Rose; Henning, Wade; Hurford, Terry A.; Hamilton, Douglas P.

2014-01-01

Pluto and its largest satellite, Charon, currently orbit in a mutually synchronous state; both bodies continuously show the same face to one another. This orbital configuration is a natural end-state for bodies that have undergone tidal dissipation. In order to achieve this state, both bodies would have experienced tidal heating and stress, with the extent of tidal activity controlled by the orbital evolution of Pluto and Charon and by the interior structure and rheology of each body. As the secondary, Charon would have experienced a larger tidal response than Pluto, which may have manifested as observable tectonism. Unfortunately, there are few constraints on the interiors of Pluto and Charon. In addition, the pathway by which Charon came to occupy its present orbital state is uncertain. If Charon's orbit experienced a high-eccentricity phase, as suggested by some orbital evolution models, tidal effects would have likely been more significant. Therefore, we determine the conditions under which Charon could have experienced tidally-driven geologic activity and the extent to which upcoming New Horizons spacecraft observations could be used to constrain Charon's internal structure and orbital evolution. Using plausible interior structure models that include an ocean layer, we find that tidally-driven tensile fractures would likely have formed on Charon if its eccentricity were on the order of 0.01, especially if Charon were orbiting closer to Pluto than at present. Such fractures could display a variety of azimuths near the equator and near the poles, with the range of azimuths in a given region dependent on longitude; east-west-trending fractures should dominate at mid-latitudes. The fracture patterns we predict indicate that Charon's surface geology could provide constraints on the thickness and viscosity of Charon's ice shell at the time of fracture formation.
THE EVOLUTION OF PRIMORDIAL BINARY OPEN STAR CLUSTERS: MERGERS, SHREDDED SECONDARIES, AND SEPARATED TWINS

DOE Office of Scientific and Technical Information (OSTI.GOV)

De la Fuente Marcos, R.; De la Fuente Marcos, C., E-mail: raul@galaxy.suffolk.e

2010-08-10

The properties of the candidate binary star cluster population in the Magellanic Clouds and Milky Way are similar. The fraction of candidate binaries is {approx}10% and the pair separation histogram exhibits a bimodal distribution commonly attributed to their transient nature. However, if primordial pairs cannot survive for long as recognizable bound systems, how are they ending up? Here, we use simulations to confirm that merging, extreme tidal distortion, and ionization are possible depending on the initial orbital elements and mass ratio of the cluster pair. Merging is observed for initially close pairs but also for wider systems in nearly parabolicmore » orbits. Its characteristic timescale depends on the initial orbital semi-major axis, eccentricity, and cluster pair mass ratio, becoming shorter for closer, more eccentric equal mass pairs. Shredding of the less massive cluster and subsequent separation is observed in all pairs with appreciably different masses. Wide pairs evolve into separated twins characterized by the presence of tidal bridges and separations of 200-500 pc after one Galactic orbit. Most observed binary candidates appear to be following this evolutionary path which translates into the dominant peak (25-30 pc) in the observed pair separation distribution. The secondary peak at smaller separations (10-15 pc) can be explained as due to close pairs in almost circular orbits and/or undergoing merging. Merged clusters exhibit both peculiar radial density and velocity dispersion profiles shaped by synchronization and gravogyro instabilities. Simulations and observations show that long-term binary open cluster stability is unlikely.« less
On Closed Shells in Nuclei. II

DOE R&D Accomplishments Database

Mayer, M. G.

1949-04-01

Discussion on the use of spins and magnetic moments of the even-odd nuclei by Feenberg and Nordheim to determine the angular momentum of the eigenfunction of the odd particle; discussion of prevalence of isomerism in certain regions of the isotope chart; tabulated data on levels of square well potential, spectroscopic levels, spin term, number of states, shells and known spins and orbital assignments.
A thermodynamic and mechanical model for formation of the Solar System via 3-dimensional collapse of the dusty pre-solar nebula

NASA Astrophysics Data System (ADS)

Hofmeister, Anne M.; Criss, Robert E.

2012-03-01

The fundamental and shared rotational characteristics of the Solar System (nearly circular, co-planar orbits and mostly upright axial spins of the planets) record conditions of origin, yet are not explained by prevailing 2-dimensional disk models. Current planetary spin and orbital rotational energies (R.E.) each nearly equal and linearly depend on gravitational self-potential of formation (Ug), revealing mechanical energy conservation. We derive -ΔUg≅Δ.R.E. and stability criteria from thermodynamic principles, and parlay these relationships into a detailed model of simultaneous accretion of the protoSun and planets from the dust-bearing 3-d pre-solar nebula (PSN). Gravitational heating is insignificant because Ug is negative, the 2nd law of thermodynamics must be fulfilled, and ideal gas conditions pertain to the rarified PSN until the objects were nearly fully formed. Combined conservation of angular momentum and mechanical energy during 3-dimensional collapse of spheroidal dust shells in a contracting nebula provides ΔR.E.≅R.E. for the central body, whereas for formation of orbiting bodies, ΔR.E.≅R.E.f(1-If/Ii), where I is the moment of inertia. Orbital data for the inner planets follow 0.04×R.E.f≅-Ug which confirms conservation of angular momentum. Significant loss of spin, attributed to viscous dissipation during differential rotation, masks the initial spin of the un-ignited protoSun predicted by R.E.=-Ug. Heat production occurs after nearly final sizes are reached via mechanisms such as shear during differential rotation and radioactivity. We focus on the dilute stage, showing that the PSN was compositionally graded due to light molecules diffusing preferentially, providing the observed planetary chemistry, and set limits on PSN mass, density, and temperature. From measured planetary masses and orbital characteristics, accounting for dissipation of spin, we deduce mechanisms and the sequence of converting a 3-d dusty cloud to the present 2-d Solar System, and infer the evolution of dust and gas densities. Duration of events is obtained from the time-dependent virial theorem. As the PSN slowly contracted, collapse of pre-solar dust in spheroidal shells simultaneously formed rocky protoplanets embedded in a dusty debris disk, creating their nearly circular co-planar orbits and upright axial spins with the same sense as orbital rotation, which were then enhanced via subsequent local contraction of nearby nebulae. Because rocky kernels at great distance out-competed the pull of the co-accreting star, gas giants formed in the outer reaches within ∼3 Ma as PSN contraction hastened. This pattern repeated to form satellite systems. The PSN imploded, once constricted to within Jupiter's orbit. Afterwards, disk debris slowly spiraled toward the protoSun, cratering and heating intercepted surfaces. Our conservative 3-d model, which allows for different behaviors of gas and dust, explains key Solar System characteristics (spin, orbits, gas giants and their compositions) and second-order features (dwarf planets, comet mineralogy, satellite system sizes).
Communication: Multiple-property-based diabatization for open-shell van der Waals molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karman, Tijs; Avoird, Ad van der; Groenenboom, Gerrit C., E-mail: gerritg@theochem.ru.nl

2016-03-28

We derive a new multiple-property-based diabatization algorithm. The transformation between adiabatic and diabatic representations is determined by requiring a set of properties in both representations to be related by a similarity transformation. This set of properties is determined in the adiabatic representation by rigorous electronic structure calculations. In the diabatic representation, the same properties are determined using model diabatic states defined as products of undistorted monomer wave functions. This diabatic model is generally applicable to van der Waals molecules in arbitrary electronic states. Application to locating seams of conical intersections and collisional transfer of electronic excitation energy is demonstrated formore » O{sub 2} − O{sub 2} in low-lying excited states. Property-based diabatization for this test system included all components of the electric quadrupole tensor, orbital angular momentum, and spin-orbit coupling.« less
Tidal dissipation in the subsurface ocean of Enceladus

NASA Astrophysics Data System (ADS)

Matsuyama, I.; Hay, H.; Nimmo, F.; Kamata, S.

2017-12-01

Icy satellites of the outer solar system have emerged as potential habitable worlds due to the presence of subsurface oceans. As a long-term energy source, tidal heating in these oceans can influence the survivability of subsurface oceans, and the thermal, rotational, and orbital evolution of these satellites. Additionally, the spatial and temporal variation of tidal heating has implications for the interior structure and spacecraft observations. Previous models for dissipation in thin oceans are not generally applicable to icy satellites because either they ignore the presence of an overlying solid shell or use a thin shell membrane approximation. We present a new theoretical treatment for tidal dissipation in thin oceans with overlying shells of arbitrary thickness and apply it to Enceladus. The shell's resistance to ocean tides increases with shell thickness, reducing tidal dissipation as expected. Both the magnitude of energy dissipation and the resonant ocean thicknesses decrease as the overlying shell thickness increases, as previously shown using a membrane approximation. In contrast to previous work based on the traditional definition of the tidal quality factor, Q, our new definition is consistent with higher energy dissipation for smaller Q, and introduces a lower limit on Q. The dissipated power and tides are not in phase with the forcing tidal potential due to the delayed ocean response. The phase lag depends on the Rayleigh friction coefficient and ocean and shell thicknesses, which implies that phase lag observations can be used to constrain these parameters. Eccentricity heating produces higher dissipation near the poles, while obliquity heating produces higher dissipation near the equator, in contrast to the dissipation patterns in the shell. The time-averaged surface distribution of tidal heating can generate lateral shell thickness variations, providing an additional constraint on the Rayleigh friction coefficient. Explaining the endogenic power radiated from the south polar terrain requires shell thicknesses smaller than about 1 km, a value that is not consistent with recent libration, gravity and topography constraints.
Circularizing Planet Nine through dynamical friction with an extended, cold planetesimal belt

NASA Astrophysics Data System (ADS)

Eriksson, Linn E. J.; Mustill, Alexander J.; Johansen, Anders

2018-04-01

Unexpected clustering in the orbital elements of minor bodies beyond the Kuiper belt has led to speculations that our Solar system actually hosts nine planets, the eight established plus a hypothetical `Planet Nine'. Several recent studies have shown that a planet with a mass of about 10 Earth masses on a distant eccentric orbit with perihelion far beyond the Kuiper belt could create and maintain this clustering. The evolutionary path resulting in an orbit such as the one suggested for Planet Nine is nevertheless not easily explained. Here, we investigate whether a planet scattered away from the giant-planet region could be lifted to an orbit similar to the one suggested for Planet Nine through dynamical friction with a cold, distant planetesimal belt. Recent simulations of planetesimal formation via the streaming instability suggest that planetesimals can readily form beyond 100 au. We explore this circularisation by dynamical friction with a set of numerical simulations. We find that a planet that is scattered from the region close to Neptune on to an eccentric orbit has a 20-30 per cent chance of obtaining an orbit similar to that of Planet Nine after 4.6 Gyr. Our simulations also result in strong or partial clustering of the planetesimals; however, whether or not this clustering is observable depends on the location of the inner edge of the planetesimal belt. If the inner edge is located at 200 au, the degree of clustering amongst observable objects is significant.
The quantum structure of anionic hydrogen clusters

NASA Astrophysics Data System (ADS)

Calvo, F.; Yurtsever, E.

2018-03-01

A flexible and polarizable interatomic potential has been developed to model hydrogen clusters interacting with one hydrogen anion, (H2)nH-, in a broad range of sizes n = 1-54 and parametrized against coupled cluster quantum chemical calculations. Using path-integral molecular dynamics simulations at 1 K initiated from the putative classical global minima, the equilibrium structures are found to generally rely on icosahedral shells with the hydrogen molecules pointing toward the anion, producing geometric magic numbers at sizes n = 12, 32, and 44 that are in agreement with recent mass spectrometry measurements. The energetic stability of the clusters is also connected with the extent of vibrational delocalization, measured here by the fluctuations among inherent structures hidden in the vibrational wave function. As the clusters grow, the outer molecules become increasingly free to rotate, and strong finite size effects are also found between magic numbers, associated with more prominent vibrational delocalization. The effective icosahedral structure of the 44-molecule cluster is found to originate from quantum nuclear effects as well, the classical structure showing no particular symmetry.
Structure of overheated metal clusters: MD simulation study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vorontsov, Alexander

2015-08-17

The structure of overheated metal clusters appeared in condensation process was studied by computer simulation techniques. It was found that clusters with size larger than several tens of atoms have three layers: core part, intermediate dense packing layer and a gas- like shell with low density. The change of the size and structure of these layers with the variation of internal energy and the size of cluster is discussed.
Deuterium cluster model for low energy nuclear reactions (LENR)

NASA Astrophysics Data System (ADS)

Miley, George; Hora, Heinrich

2007-11-01

For studying the possible reactions of high density deuterons on the background of a degenerate electron gas, a summary of experimental observations resulted in the possibility of reactions in pm distance and more than ksec duration similar to the K-shell electron capture [1]. The essential reason was the screening of the deuterons by a factor of 14 based on the observations. Using the bosonic properties for a cluster formation of the deuterons and a model of compound nuclear reactions [2], the measured distribution of the resulting nuclei may be explained as known from the Maruhn-Greiner theory for fission. The local maximum of the distribution at the main minimum indicates the excited states of the compound nuclei during their intermediary state. This measured local maximum may be an independent proof for the deuteron clusters at LENR. [1] H. Hora, G.H. Miley et al. Physics Letters A175, 138 (1993) [2] H. Hora and G.H. Miley, APS March Meeting 2007, Program p. 116
Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems

PubMed Central

Send, Robert; Kaila, Ville R. I.; Sundholm, Dage

2011-01-01

We investigate how the reduction of the virtual space affects coupled-cluster excitation energies at the approximate singles and doubles coupled-cluster level (CC2). In this reduced-virtual-space (RVS) approach, all virtual orbitals above a certain energy threshold are omitted in the correlation calculation. The effects of the RVS approach are assessed by calculations on the two lowest excitation energies of 11 biochromophores using different sizes of the virtual space. Our set of biochromophores consists of common model systems for the chromophores of the photoactive yellow protein, the green fluorescent protein, and rhodopsin. The RVS calculations show that most of the high-lying virtual orbitals can be neglected without significantly affecting the accuracy of the obtained excitation energies. Omitting all virtual orbitals above 50 eV in the correlation calculation introduces errors in the excitation energies that are smaller than 0.1 eV . By using a RVS energy threshold of 50 eV , the CC2 calculations using triple-ζ basis sets (TZVP) on protonated Schiff base retinal are accelerated by a factor of 6. We demonstrate the applicability of the RVS approach by performing CC2∕TZVP calculations on the lowest singlet excitation energy of a rhodopsin model consisting of 165 atoms using RVS thresholds between 20 eV and 120 eV. The calculations on the rhodopsin model show that the RVS errors determined in the gas-phase are a very good approximation to the RVS errors in the protein environment. The RVS approach thus renders purely quantum mechanical treatments of chromophores in protein environments feasible and offers an ab initio alternative to quantum mechanics∕molecular mechanics separation schemes. PMID:21663351
Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems.

PubMed

Send, Robert; Kaila, Ville R I; Sundholm, Dage

2011-06-07

We investigate how the reduction of the virtual space affects coupled-cluster excitation energies at the approximate singles and doubles coupled-cluster level (CC2). In this reduced-virtual-space (RVS) approach, all virtual orbitals above a certain energy threshold are omitted in the correlation calculation. The effects of the RVS approach are assessed by calculations on the two lowest excitation energies of 11 biochromophores using different sizes of the virtual space. Our set of biochromophores consists of common model systems for the chromophores of the photoactive yellow protein, the green fluorescent protein, and rhodopsin. The RVS calculations show that most of the high-lying virtual orbitals can be neglected without significantly affecting the accuracy of the obtained excitation energies. Omitting all virtual orbitals above 50 eV in the correlation calculation introduces errors in the excitation energies that are smaller than 0.1 eV. By using a RVS energy threshold of 50 eV, the CC2 calculations using triple-ζ basis sets (TZVP) on protonated Schiff base retinal are accelerated by a factor of 6. We demonstrate the applicability of the RVS approach by performing CC2/TZVP calculations on the lowest singlet excitation energy of a rhodopsin model consisting of 165 atoms using RVS thresholds between 20 eV and 120 eV. The calculations on the rhodopsin model show that the RVS errors determined in the gas-phase are a very good approximation to the RVS errors in the protein environment. The RVS approach thus renders purely quantum mechanical treatments of chromophores in protein environments feasible and offers an ab initio alternative to quantum mechanics/molecular mechanics separation schemes. © 2011 American Institute of Physics
Influence of functional groups on the C α-C β chain of L-phenylalanine and its derivatives

NASA Astrophysics Data System (ADS)

Ganesan, Aravindhan; Brunger, Michael; Wang, Feng

2010-07-01

L-phenylalanine ( L-phe) consists of three different functional groups, i.e., phenyl, carboxyl (-COOH) and amino (-NH 2), joining through the C α-C β bridge. Substitution of these groups produces 2-phenethylamine (PEA) and 3-phenylpropionic acid (PPA). Electronic structures of L-phe, PEA and PPA together with smaller "fragments" L-alanine and benzene were determined using density functional theory (DFT), from which core and valence shell ionization spectra were simulated. Comparison of the spectra reveals that core shell ionization energies clearly indicate that the carbon bridge is significantly affected by their functional group substitutions particularly at the C α site. In the valence space, quite unexpectedly, the frontier orbitals are concentrated on the benzene group although some energy splitting is observed. The orbitals which significantly affect the C α-C β carbon backbone are from the inner valence shell in the ionization energy region of 20-26 eV of the molecules.
On the Highest Oxidation States of Metal Elements in MO4 Molecules (M = Fe, Ru, Os, Hs, Sm, and Pu).

PubMed

Huang, Wei; Xu, Wen-Hua; Schwarz, W H E; Li, Jun

2016-05-02

Metal tetraoxygen molecules (MO4, M = Fe, Ru, Os, Hs, Sm, Pu) of all metal atoms M with eight valence electrons are theoretically studied using density functional and correlated wave function approaches. The heavier d-block elements Ru, Os, Hs are confirmed to form stable tetraoxides of Td symmetry in (1)A1 electronic states with empty metal d(0) valence shell and closed-shell O(2-) ligands, while the 3d-, 4f-, and 5f-elements Fe, Sm, and Pu prefer partial occupation of their valence shells and peroxide or superoxide ligands at lower symmetry structures with various spin couplings. The different geometric and electronic structures and chemical bonding types of the six iso-stoichiometric species are explained in terms of atomic orbital energies and orbital radii. The variations found here contribute to our general understanding of the periodic trends of oxidation states across the periodic table.
Qualitative mechanism models and the rationalization of procedures

NASA Technical Reports Server (NTRS)

Farley, Arthur M.

1989-01-01

A qualitative, cluster-based approach to the representation of hydraulic systems is described and its potential for generating and explaining procedures is demonstrated. Many ideas are formalized and implemented as part of an interactive, computer-based system. The system allows for designing, displaying, and reasoning about hydraulic systems. The interactive system has an interface consisting of three windows: a design/control window, a cluster window, and a diagnosis/plan window. A qualitative mechanism model for the ORS (Orbital Refueling System) is presented to coordinate with ongoing research on this system being conducted at NASA Ames Research Center.
Synthetic Quorum Sensing and Induced Aggregation in Model Microcapsule Colonies with Repressilator Feedback

NASA Astrophysics Data System (ADS)

Shum, Henry; Yashin, Victor; Balazs, Anna

We model a system of synthetic microcapsules that communicate chemically by releasing nanoparticles or signaling molecules. These signaling species bind to receptors on the shells of capsules and modulate the target shell's permeability, thereby controlling nanoparticle release from the target capsule. Using the repressilator regulatory network motif, whereby three species suppress the production of the next in a cyclic fashion, we show that large amplitude oscillations in nanoparticle release can emerge when many capsules are close together. This exemplifies quorum sensing, which is the ability of cells to gauge their population density and collectively initiate a new behavior once a critical density is reached. We present a physically realizable model in which the oscillations exhibited in crowded populations induce aggregation of the microcapsules, mimicking complex biological behavior of the slime mold Dictyostelium discoideum with only simple, synthetic components. We also show that the clusters can be dispersed and reformed repeatedly and controllably by addition of chemical stimuli, demonstrating possible applications in creating reconfigurable or programmable materials.
Towards a Predictive Thermodynamic Model of Oxidation States of Uranium Incorporated in Fe (hydr) oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bagus, Paul S.

The theoretical research in this project has been directed toward the interpretation of core-level spectroscopies for systems relevant to the project. For the initial efforts, the focus of our theoretical simulations has been the interpretation of laboratory and synchrotron X-Ray Photoemission Spectra, XPS. In more recent efforts, an increasing emphasis has been placed on developing transparent understandings of X-Ray Adsorption Spectra, XAS . For the XAS, the principal concern is for the near-edge features, either just below or just above, an ionization limit or edge, which are described as Near-Edge X-Ray Adsorption Fine Structure, NEXAFS. In particular, a priority hasmore » involved the analysis and interpretation of XPS and NEXAFS spectra, especially of Fe and U systems, as measured by our PNNL collaborators. The overall objective of our theoretical studies is to establish connections between features of the spectra and their origin in the electronic structure of the materials. The efforts for the analysis of XPS have been reviewed in a paper by the PI, C. J. Nelin, and E. S. Ilton from PNNL on “The interpretation of XPS spectra: Insights into materials properties”, Surf. Sci. Reports, 68, 273 (2013). Two materials properties of special interest have been the degree of ionicity and the character of the covalent bonding in a range of oxides formed with transition metal, lanthanide, and actinide cations. Since the systems treated have electrons in open shells, it has been necessary to determine the energetics and the character of the angular momentum coupling of the open shell electrons. In particular, we have established methods for the treatment of the “intermediate coupling” which arises when the system is between the limit of Russell-Saunders multiplets, and the limit of j-j coupling where the spin-orbit splittings of single electrons dominate. A recent paper by the PI, and M. J. Sassi, and K. M. Rosso, (both at PNNL) “Intermediate Coupling For Core-Level Excited States: Consequences For X-Ray Absorption Spectroscopy”, J. Elec. Spectros. and Related Phenom., 200, 174 (2015) describes our first application of these methods. As well as applications to problems and materials of direct interest for our PNNL colleagues, we have pursued applications of fundamental theoretical significance for the analysis and interpretation of XPS and XAS spectra. These studies are important for the development of the fields of core-level spectroscopies as well as to advance our capabilities for applications of interest to our PNNL colleagues. An excellent example is our study of the surface core-level shifts, SCLS, for the surface and bulk atoms of an oxide that provides a new approach to understanding how the surface electronic of oxides differs from that in the bulk of the material. This work has the potential to lead to a new key to understanding the reactivity of oxide surfaces. Our theoretical studies use cluster models with finite numbers of atoms to describe the properties of condensed phases and crystals. This approach has allowed us to focus on the local atomistic, chemical interactions. For these clusters, we obtain orbitals and spinors through the solution of the Hartree-Fock, HF, and the fully relativistic Dirac HF equations. These orbitals are used to form configuration mixing wavefunctions which treat the many-body effects responsible for the open shell angular momentum coupling and for the satellites of the core-level spectra. Our efforts have been in two complementary directions. As well as the applications described above, we have placed major emphasis on the enhancement and extension of our theoretical and computational capabilities so that we can treat complex systems with a greater range of many-body effects. Noteworthy accomplishments in terms of method development and enhancement have included: (1) An improvement in our treatment of the large matrices that must be handled when many-body effects are treated. (2) Improvements and extensions of our capabilities for the calculation of the intensities of XPS and XAS transitions. And (3) ongoing development of flexible programs for the visualization of the theoretical spectra so that they can be compared with experiment. Our efforts on applications and methodology for these and related topics will continue under a sub-contract to PNNL.« less
Dynamic Characterization of an Inflatable Concentrator for Solar Thermal Propulsion

NASA Technical Reports Server (NTRS)

Leigh, Larry M.; Tinker, Michael L.; McConnaughey, Paul (Technical Monitor)

2002-01-01

Solar-thermal propulsion is a concept for producing thrust sufficient for orbital transfers and requires innovative, lightweight structures. This note presents a description of an inflatable concentrator that consists of a torus, lens simulator, and three tapered struts. Modal testing was discussed for characterization and verification of the solar concentrator assembly. Finite element shell models of the concentrator were developed using a two-step nonlinear approach, and results were compared to test data. Reasonable model-to-test agreement was achieved for the torus, and results for the concentrator assembly were comparable to the test for several modes.
Carbon Fibers Conductivity Studies

NASA Technical Reports Server (NTRS)

Yang, C. Y.; Butkus, A. M.

1980-01-01

In an attempt to understand the process of electrical conduction in polyacrylonitrile (PAN)-based carbon fibers, calculations were carried out on cluster models of the fiber consisting of carbon, nitrogen, and hydrogen atoms using the modified intermediate neglect of differential overlap (MINDO) molecular orbital (MO) method. The models were developed based on the assumption that PAN carbon fibers obtained with heat treatment temperatures (HTT) below 1000 C retain nitrogen in a graphite-like lattice. For clusters modeling an edge nitrogen site, analysis of the occupied MO's indicated an electron distribution similar to that of graphite. A similar analysis for the somewhat less stable interior nitrogen site revealed a partially localized II electron distribution around the nitrogen atom. The differences in bonding trends and structural stability between edge and interior nitrogen clusters led to a two-step process proposed for nitrogen evolution with increasing HTT.

Bonding in gold-rare earth [Au2M] (M = Eu, Yb, Lu) ions. A strong covalent gold-lanthanide bond

NASA Astrophysics Data System (ADS)

Páez-Hernández, Dayán; Muñoz-Castro, Alvaro; Arratia-Perez, Ramiro

2017-09-01

The electronic structure and bonding nature of a series of intermetallic gold-lanthanide [Au2Ln] molecules, where Ln = Eu, Yb, Lu is predicted via the DFT and CASSCF/CASPT2 calculations. The 2c-2e bond model shows a good description of the intermetallic bonding which have a large covalent component with important contribution from bonding interaction between the 6s-Au and the 6s-Ln shell of orbitals.
Highly anisotropic exchange interactions in a trigonal bipyramidal cyanide-bridged Ni(II)3Os(III)2 cluster.

PubMed

Palii, Andrei V; Reu, Oleg S; Ostrovsky, Sergei M; Klokishner, Sophia I; Tsukerblat, Boris S; Hilfiger, Matthew; Shatruk, Michael; Prosvirin, Andrey; Dunbar, Kim R

2009-06-25

This article is a part of our efforts to control the magnetic anisotropy in cyanide-based exchange-coupled systems with the eventual goal to obtain single-molecule magnets with higher blocking temperatures. We give the theoretical interpretation of the magnetic properties of the new pentanuclear complex {[Ni(II)(tmphen)(2)](3)[Os(III)(CN)(6)](2)} x 6 CH(3)CN (Ni(II)(3)Os(III)(2) cluster). Because the system contains the heavy Os(III) ions, spin-orbit coupling considerably exceeds the contributions from the low-symmetry crystal field and exchange coupling. The magnetic properties of the Ni(II)(3)Os(III)(2) cluster are described in the framework of a highly anisotropic pseudo-spin Hamiltonian that corresponds to the limit of strong spin-orbital coupling and takes into account the complex molecular structure. The model provides a good fit to the experimental data and allows the conclusion that the trigonal axis of the bipyramidal Ni(II)(3)Os(III)(2) cluster is a hard axis of magnetization. This explains the fact that in contrast with the isostructural trigonal bipyramidal Mn(III)(2)Mn(II)(3) cluster, the Ni(II)(3)Os(III)(2) system does not exhibit the single-molecule magnetic behavior.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Martinez-Medina, L. A.; Pichardo, B.; Moreno, E.

We present a dynamical study of the effect of the bar and spiral arms on the simulated orbits of open clusters in the Galaxy. Specifically, this work is devoted to the puzzling presence of high-altitude open clusters in the Galaxy. For this purpose we employ a very detailed observationally motivated potential model for the Milky Way and a careful set of initial conditions representing the newly born open clusters in the thin disk. We find that the spiral arms are able to raise an important percentage of open clusters (about one-sixth of the total employed in our simulations, depending onmore » the structural parameters of the arms) above the Galactic plane to heights beyond 200 pc, producing a bulge-shaped structure toward the center of the Galaxy. Contrary to what was expected, the spiral arms produce a much greater vertical effect on the clusters than the bar, both in quantity and height; this is due to the sharper concentration of the mass on the spiral arms, when compared to the bar. When a bar and spiral arms are included, spiral arms are still capable of raising an important percentage of the simulated open clusters through chaotic diffusion (as tested from classification analysis of the resultant high-z orbits), but the bar seems to restrain them, diminishing the elevation above the plane by a factor of about two.« less
Evolutionary sequences of very hot, low-mass, accreting white dwarfs with application to symbiotic variables and ultrasoft/supersoft low-luminosity x-ray sources

NASA Technical Reports Server (NTRS)

Sion, Edward M.; Starrfield, Sumner G.

1994-01-01

We present the first detailed model results of quasi-static evolutionary sequences of very hot low-mass white dwarfs accreting hydrogen-rich material at rates between 1 x 10(exp -7) and 1 x 10(exp -9) solar mass/yr. Most of the sequences were generated from starting models whose core thermal structures were not thermally relaxed in the thermal pulse cycle-averaged sense of an asymptotic giant branch stellar core. Hence, the evolution at constant accretion rate was not invariably characterized by series of identical shell flashes. Sequences exhibiting stable steady state nuclear burning at the accretion supply rate as well as sequences exhibiting recurrent thermonuclear shell flashes are presented and discussed. In some cases, the white dwarf accretors remain small (less than 10(exp 11) cm) and very hot even during the shell flash episode. They then experience continued but reduced hydrogen shell burning during the longer quiescent intervals while their surface temperatures increase both because of compressional heating and envelope structure readjustment in response to accretion over thousands of years. Both accretion and continued hydrogen burning power these models with luminosities of a few times 10(exp 37) ergs/s. We suggest that the physical properties of these model sequences are of considerable relevance to the observed outburst and quiescent behavior of those symbiotic variables and symbiotic novae containing low-mass white dwarfs. We also suggest that our models are relevant to the observational characteristics of the growing class of low-luminosity, supersoft/ultrasoft X-ray sources in globular clusters, and the Magellanic Clouds.
Inner-shell chemistry under high pressure

NASA Astrophysics Data System (ADS)

Miao, Maosheng; Botana, Jorge; Pravica, Michael; Sneed, Daniel; Park, Changyong

2017-05-01

Chemistry at ambient conditions has implicit boundaries rooted in the atomic shell structure: the inner-shell electrons and the unoccupied outer-shell orbitals do not contribute as the major component to chemical reactions and in chemical bonds. These general rules govern our understanding of chemical structures and reactions. We review the recent progresses in high-pressure chemistry demonstrating that the above rules can be violated under extreme conditions. Using a first principles computation method and crystal structure search algorithm, we demonstrate that stable compounds involving inner shell electrons such as CsF3, CsF5, HgF3, and HgF4 can form under high external pressure and may present exotic properties. We also discuss experimental studies that have sought to confirm these predictions. Employing our recently developed hard X-ray photochemistry methods in a diamond anvil cell, we show promising early results toward realizing inner shell chemistry experimentally.
Shell evolution beyond Z = 28 and N = 50: Spectroscopy of 81,82,83,84Zn

NASA Astrophysics Data System (ADS)

Shand, C. M.; Podolyák, Zs.; Górska, M.; Doornenbal, P.; Obertelli, A.; Nowacki, F.; Otsuka, T.; Sieja, K.; Tostevin, J. A.; Tsunoda, Y.; Authelet, G.; Baba, H.; Calvet, D.; Château, A.; Chen, S.; Corsi, A.; Delbart, A.; Gheller, J. M.; Giganon, A.; Gillibert, A.; Isobe, T.; Lapoux, V.; Matsushita, M.; Momiyama, S.; Motobayashi, T.; Niikura, M.; Otsu, H.; Paul, N.; Péron, C.; Peyaud, A.; Pollacco, E. C.; Roussé, J.-Y.; Sakurai, H.; Santamaria, C.; Sasano, M.; Shiga, Y.; Steppenbeck, D.; Takeuchi, S.; Taniuchi, R.; Uesaka, T.; Wang, H.; Yoneda, K.; Ando, T.; Arici, T.; Blazhev, A.; Browne, F.; Bruce, A. M.; Carroll, R. J.; Chung, L. X.; Cortés, M. L.; Dewald, M.; Ding, B.; Dombrádi, Zs.; Flavigny, F.; Franchoo, S.; Giacoppo, F.; Gottardo, A.; Hadyńska-Klęk, K.; Jungclaus, A.; Korkulu, Z.; Koyama, S.; Kubota, Y.; Lee, J.; Lettmann, M.; Linh, B. D.; Liu, J.; Liu, Z.; Lizarazo, C.; Louchart, C.; Lozeva, R.; Matsui, K.; Miyazaki, T.; Moschner, K.; Nagamine, M.; Nakatsuka, N.; Nishimura, S.; Nita, C. R.; Nobs, C. R.; Olivier, L.; Ota, S.; Orlandi, R.; Patel, Z.; Regan, P. H.; Rudigier, M.; Şahin, E.; Saito, T.; Söderström, P.-A.; Stefan, I.; Sumikama, T.; Suzuki, D.; Vajta, Zs.; Vaquero, V.; Werner, V.; Wimmer, K.; Wu, J.; Xu, Z. Y.

2017-10-01

We report on the measurement of new low-lying states in the neutron-rich 81,82,83,84Zn nuclei via in-beam γ-ray spectroscopy. These include the 41+ → 21+ transition in 82Zn, the 21+ → 0g.s.+ and 41+ → 21+ transitions in 84Zn, and low-lying states in 81,83Zn were observed for the first time. The reduced E ( 21+) energies and increased E (41+) / E (2+1) ratios at N = 52, 54 compared to those in 80Zn attest that the magicity is confined to the neutron number N = 50 only. The deduced level schemes are compared to three state-of-the-art shell model calculations and a good agreement is observed with all three calculations. The newly observed 2+ and 4+ levels in 84Zn suggest the onset of deformation towards heavier Zn isotopes, which has been incorporated by taking into account the upper sdg orbitals in the Ni78-II and the PFSDG-U models.
LANL* V1.0: a radiation belt drift shell model suitable for real-time and reanalysis applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koller, Josep; Reeves, Geoffrey D; Friedel, Reiner H W

2008-01-01

Space weather modeling, forecasts, and predictions, especially for the radiation belts in the inner magnetosphere, require detailed information about the Earth's magnetic field. Results depend on the magnetic field model and the L* (pron. L-star) values which are used to describe particle drift shells. Space wather models require integrating particle motions along trajectories that encircle the Earth. Numerical integration typically takes on the order of 10{sup 5} calls to a magnetic field model which makes the L* calculations very slow, in particular when using a dynamic and more accurate magnetic field model. Researchers currently tend to pick simplistic models overmore » more accurate ones but also risking large inaccuracies and even wrong conclusions. For example, magnetic field models affect the calculation of electron phase space density by applying adiabatic invariants including the drift shell value L*. We present here a new method using a surrogate model based on a neural network technique to replace the time consuming L* calculations made with modern magnetic field models. The advantage of surrogate models (or meta-models) is that they can compute the same output in a fraction of the time while adding only a marginal error. Our drift shell model LANL* (Los Alamos National Lab L-star) is based on L* calculation using the TSK03 model. The surrogate model has currently been tested and validated only for geosynchronous regions but the method is generally applicable to any satellite orbit. Computations with the new model are several million times faster compared to the standard integration method while adding less than 1% error. Currently, real-time applications for forecasting and even nowcasting inner magnetospheric space weather is limited partly due to the long computing time of accurate L* values. Without them, real-time applications are limited in accuracy. Reanalysis application of past conditions in the inner magnetosphere are used to understand physical processes and their effect. Without sufficiently accurate L* values, the interpretation of reanalysis results becomes difficult and uncertain. However, with a method that can calculate accurate L* values orders of magnitude faster, analyzing whole solar cycles worth of data suddenly becomes feasible.« less
Lineament Azimuths on Europa: Implications for Evolution of the Europan Ice Shell

NASA Astrophysics Data System (ADS)

Kachingwe, M.; Rhoden, A.; Lekic, V.; Hurford, T., Jr.; Henning, W. G.

2016-12-01

Tectonic activity on Europa has been linked to tidal stress caused by its eccentric orbit, finite obliquity, and possibly non-synchronous rotation of the icy shell. Cycloids and other lineaments are thought to form in response to tidal normal stress while strike-slip motion along preexisting faults has been attributed to tidal shear stress. Tectonic features can thus provide constraints on the rotational parameters that govern tidal stress and insight into the tidal-tectonic processes operating on ice-covered ocean bodies. Past lineament azimuth predictions based on stress models accounting for either spin pole precession or longitude translation yielded distributions that varied with location on Europa (e.g. Hurford, 2005; Fig. 16 of Rhoden and Hurford, 2013). Until now, these predicted azimuths have only been tested on a few spatially restricted regions. Additionally, these predictions were made using a thin shell approximation, which neglects the viscoelastic response of Europa's ice shell. Here, we present new measurements of lineament azimuths across geographically diverse regions of Europa, focusing on locations where lineament azimuths have never before been measured but which have been imaged at better than 250 km/pixel resolution. We focus on lineaments that do not exhibit substantial curvature, and we quantify deviations in azimuth observed along each lineament. We quantitatively compare the observed distributions against published predictions as well as new predictions made with a viscoelastic tidal stress model. These results have implications for Europa's interior and the evolution of tidal stress over time.
A Genetic Cluster of Martian Trojan Asteroids

NASA Astrophysics Data System (ADS)

Christou, Apostolos

2013-10-01

Trojan asteroids lead 60 degrees ahead (L4) or trail 60 degrees behind (L5) a planet's position along its orbit. The Trojans of Jupiter and Neptune are thought to be primordial remnants from the solar system's early evolution (Shoemaker et al., 1989; Sheppard et al., 2006). Mars is the only terrestrial planet known to host stable Trojans (Scholl et al., 2005) with ~50 km-sized objects expected to exist (Tabachnik and Evans, 1999). I identified 6 additional candidate Martian Trojans within the Minor Planet Center database, including three with multi-opposition orbits. 100 dynamical clones for each of the three asteroids were integrated for 100 Myr under a force model that included the Yarkovsky effect. All clones persisted as L5 Trojans of Mars, implying that their residence time is longer still. This is further supported by recent Gyr numerical integrations (de la Fuente Marcos and de la Fuente Marcos, 2013). The number of stable Martian Trojans is thus raised to 7, 6 of which are at L5. To investigate this asymmetry, I apply a clustering test to their orbits and compare them with the Trojan population of Jupiter. I find that, while Jupiter Trojans are spread throughout the domain where long-term stability is expected, L5 martian Trojans are far more concentrated. The implication is that these objects may be genetically related to each other and to the largest member of the group, 5261 Eureka. If so, it represents the closest such group to the Earth's orbit, still recognizable due to the absence of planetary close encounters which quickly scatter NEO families (Schunova et al., 2012). I explore the origin and nature of this `Eureka cluster', including the thesis that its members are products of the collisional fragmentation and/or rotational fission of Trojan progenitors. I constrain the cluster's age under these scenarios and argue that collisions may be responsible for the observed paucity of km-sized objects. Finally, I discuss how the hypothesis of a genetic association may be further scrutinized by new models and observations. Astronomical Research at Armagh Observatory is funded by the Northern Ireland Department of Culture, Arts and Leisure (DCAL).
Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

DOE PAGES

Wang, Xu; Le, Anh -Thu; Yu, Chao; ...

2016-03-30

We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. Lastly, amore » simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.« less
Tidal deformation, Orbital Dynamics and JIMO

NASA Astrophysics Data System (ADS)

Ratcliff, J. T.; Wu, X.; Williams, J. G.

2003-12-01

Observations of Europa, Ganymede and Callisto obtained from encounters by the Galileo spacecraft strongly suggest the possibility of liquid oceans under the icy shells of these Jovian satellites. The strong tidal environments in which these moons are found and the fact that a planetary body with internal fluid undergoes greater deformation than an otherwise solid body make a compelling case for using tidal observations as a method for ocean detection. Given the high degree of uncertainty in our knowledge of the interiors of these moons, a comprehensive geodetic program measuring different physical signatures related to tidal deformation and interior structure is preferred to using separate and various interior parameters that may not be as closely tied to actual measurable quantities. Potential and displacement tidal Love numbers, libration amplitudes of the surface ice shell and rocky mantle, static topography and gravity fields and other quantities should all be included in the measurement objectives. Many geodetic techniques rely heavily upon orbital positions of the spacecraft. Their accurate determination depend on factors such as the orbital configuration, the gravity fields of the icy moons, as well as the duration and geometry of tracking. Given the competing science, engineering and planetary protection demands, orbital accuracy subject to constraints has become a critical mission design issue. Orbit determination simulations and covariance analyses will be used to investigate the achievable accuracies of spacecraft position and geodetic signatures under different orbital and tracking scenarios.
Theoretical investigations of open-shell systems: 1. Spectral simulation of the 2s(2)p(2) (2)D <- 2s(2)2p (2)P(o) valence transition in the boron diargon cluster, and 2. Quantum Monte Carlo calculations of boron in solid molecular hydrogen

NASA Astrophysics Data System (ADS)

Krumrine, Jennifer Rebecca

This dissertation is concerned in part with the construction of accurate pairwise potentials, based on reliable ab initio potential energy surfaces (PES's), which are fully anisotropic in the sense that multiple PES's are accessible to systems with orientational electronic properties. We have carried out several investigations of B (2s 22p 2Po) with spherical ligands: (1)an investigation of the electronic spectrum of the BAr2 complex and (2)two related studies of the equilibrium properties and spectral simulation of B embedded in solid pH 2. Our investigations suggest that it cannot be assumed that nuclear motion in an open-shell system occurs on a single PES. The 2s2p2 2 D <-- 2s22p 2Po valence transition in the BAr 2 cluster is investigated. The electronic transition within BAr 2 is modeled theoretically; the excited potential energy surfaces of the five-fold degenerate B(2s2p2 2D) state within the ternary complex are computed using a pairwise-additive model. A collaborative path integral molecular dynamics investigation of the equilibrium properties of boron trapped in solid para-hydrogen (pH2) and a path integral Monte Carlo spectral simulation. Using fully anisotropic pair potentials, coupling of the electronic and nuclear degrees of freedom is observed, and is found to be an essential feature in understanding the behavior and determining the energy of the impure solid, especially in highly anisotropic matrices. We employ the variational Monte Carlo method to further study the behavior of ground state B embedded in solid pH2. When a boron atom exists in a substitutional site in a lattice, the anisotropic distortion of the local lattice plays a minimal role in the energetics. However, when a nearest neighbor vacancy is present along with the boron impurity, two phenomena are found to influence the behavior of the impure quantum solid: (1)orientation of the 2p orbital to minimize the energy of the impurity and (2)distortion of the local lattice structure to promote an energetically favorable nuclear configuration. This research was supported by the Joint Program for Atomic, Molecular and Optical Science sponsored by the University of Maryland at College Park and the National Insititute of Standards and Technology, and by the U.S. Air Force Office of Scientific Research. (Abstract shortened by UMI.)
Neptune - Unexpected and predicted: Prognosis of theory and Voyager-2 observations

NASA Astrophysics Data System (ADS)

Chechel'Nitskii, A. M.

1992-08-01

The impact of the Voyager-2 discoveries at Neptune on theory are reviewed. The theories of the shell structure of astronomical systems, shell hierarchy, the multicomponent cosmic medium, weak and power elite orbits, quantization of dynamic parameters, and transspheres are summarized and their relevance to the Neptune system, particularly the rings, is considered in the context of the findings of Voyager-2.
A distance of 133-137 parsecs to the Pleiades star cluster.

PubMed

Pan, Xiaopei; Shao, M; Kulkarni, S R

2004-01-22

Nearby 'open' clusters of stars (those that are not gravitationally bound) have played a crucial role in the development of stellar astronomy because, as a consequence of the stars having a common age, they provide excellent natural laboratories to test theoretical stellar models. Clusters also play a fundamental part in determining distance scales. The satellite Hipparcos surprisingly found that an extensively studied open cluster--the Pleiades (also known as the Seven Sisters)--had a distance of D = 118 +/- 4 pc (refs 2, 3), about ten per cent smaller than the accepted value. The discrepancy generated a spirited debate because the implication was that either current stellar models were incorrect by a surprising amount or Hipparcos was giving incorrect distances. Here we report the orbital parameters of the bright double star Atlas in the Pleiades, using long-baseline optical/infrared interferometry. From the data we derive a firm lower bound of D > 127 pc, with the most likely range being 133 < D < 137 pc. Our result reaffirms the fidelity of current stellar models.
Green Synthesis of Ag-Cu Nanoalloys Using Opuntia ficus- indica

NASA Astrophysics Data System (ADS)

Rocha-Rocha, O.; Cortez-Valadez, M.; Hernández-Martínez, A. R.; Gámez-Corrales, R.; Alvarez, Ramón A. B.; Britto-Hurtado, R.; Delgado-Beleño, Y.; Martinez-Nuñez, C. E.; Pérez-Rodríguez, A.; Arizpe-Chávez, H.; Flores-Acosta, M.

2017-02-01

Bimetallic Ag/Cu nanoparticles have been obtained by green synthesis using Opuntia ficus- indica plant extract. Two synthesis methods were applied to obtain nanoparticles with core-shell and Janus morphologies by reversing the order of precursors. Transmission electronic microscopy revealed size of 10 nm and 20 nm for the core-shell and Janus nanoparticles, respectively. Other small particles with size of up to 2 nm were also observed. Absorption bands attributed to surface plasmon resonance were detected at 440 nm and 500 nm for the core-shell and Janus nanoparticles, respectively. Density functional theory predicted a breathing mode type (BMT) located at low wavenumber due to small, low-energy clusters of (AgCu) n with n = 2 to 9, showing a certain correlation with the experimental one (at 220 cm-1). The dependence of the BMT on the number of atoms constituting the cluster is also studied.
Orbital decomposition of CALIFA spiral galaxies

NASA Astrophysics Data System (ADS)

Zhu, Ling; van den Bosch, Remco; van de Ven, Glenn; Lyubenova, Mariya; Falcón-Barroso, Jesús; Meidt, Sharon E.; Martig, Marie; Shen, Juntai; Li, Zhao-Yu; Yildirim, Akin; Walcher, C. Jakob; Sanchez, Sebastian F.

2018-01-01

Schwarzschild orbit-based dynamical models are widely used to uncover the internal dynamics of early-type galaxies and globular clusters. Here we present for the first time the Schwarzschild models of late-type galaxies: an SBb galaxy NGC 4210 and an S0 galaxy NGC 6278 from the Calar Alto Legacy Integral Field Area (CALIFA) survey. The mass profiles within 2Re are constrained well with 1σ statistical error of ∼ 10 per cent. The luminous and dark mass can be disentangled with uncertainties of ∼20 and ∼ 50 per cent, respectively. From Re to 2Re, the dark matter fraction increases from 14 ± 10 to 18 ± 10 per cent for NGC 4210 and from 15 ± 10 to 30 ± 20 per cent for NGC 6278. The velocity anisotropy profiles of both σr/σt and σz/σR are well constrained. The inferred internal orbital distributions reveal clear substructures. The orbits are naturally separated into three components: a cold component with near circular orbits; a hot component with near radial orbits and a warm component in between. The photometrically identified exponential discs are predominantly made up of cold orbits only beyond ∼1Re, while they are constructed mainly with the warm orbits inside. Our dynamical hot components are concentrated in the inner regions, similar to the photometrically identified bulges. The reliability of the results, especially the orbit distribution, is verified by applying the model to mock data.
Unusual behavior in magnesium-copper cluster matter produced by helium droplet mediated deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Emery, S. B., E-mail: samuel.emery@navy.mil; Little, B. K.; Air Force Research Laboratory, Munitions Directorate, 2306 Perimeter Rd., Eglin AFB, Florida 32542

2015-02-28

We demonstrate the ability to produce core-shell nanoclusters of materials that typically undergo intermetallic reactions using helium droplet mediated deposition. Composite structures of magnesium and copper were produced by sequential condensation of metal vapors inside the 0.4 K helium droplet baths and then gently deposited onto a substrate for analysis. Upon deposition, the individual clusters, with diameters ∼5 nm, form a cluster material which was subsequently characterized using scanning and transmission electron microscopies. Results of this analysis reveal the following about the deposited cluster material: it is in the un-alloyed chemical state, it maintains a stable core-shell 5 nm structuremore » at sub-monolayer quantities, and it aggregates into unreacted structures of ∼75 nm during further deposition. Surprisingly, high angle annular dark field scanning transmission electron microscopy images revealed that the copper appears to displace the magnesium at the core of the composite cluster despite magnesium being the initially condensed species within the droplet. This phenomenon was studied further using preliminary density functional theory which revealed that copper atoms, when added sequentially to magnesium clusters, penetrate into the magnesium cores.« less
Intermediate-band photosensitive device with quantum dots having tunneling barrier embedded in organic matrix

DOEpatents

Forrest, Stephen R.

2008-08-19

A plurality of quantum dots each have a shell. The quantum dots are embedded in an organic matrix. At least the quantum dots and the organic matrix are photoconductive semiconductors. The shell of each quantum dot is arranged as a tunneling barrier to require a charge carrier (an electron or a hole) at a base of the tunneling barrier in the organic matrix to perform quantum mechanical tunneling to reach the respective quantum dot. A first quantum state in each quantum dot is between a lowest unoccupied molecular orbital (LUMO) and a highest occupied molecular orbital (HOMO) of the organic matrix. Wave functions of the first quantum state of the plurality of quantum dots may overlap to form an intermediate band.
Hydrogen sorption in Pd-decorated Mg-MgO core-shell nanoparticles

NASA Astrophysics Data System (ADS)

Callini, E.; Pasquini, L.; Piscopiello, E.; Montone, A.; Antisari, M. Vittori; Bonetti, E.

2009-06-01

Mg nanoparticles with metal-oxide core-shell morphology were synthesized by inert-gas condensation and decorated by in situ Pd deposition. Transmission electron microscopy and x-ray diffraction underline the formation of a noncontinuous layer with Pd clusters on top of the MgO shell. Even in the presence of a thick MgO interlayer, a modest (2 at. %) Pd decoration deeply enhances the hydrogen sorption properties: previously inert nanoparticles exhibit metal-hydride transformation with fast kinetics and gravimetric capacity above 5 wt %.
The Observational and Theoretical Tidal Radii of Globular Clusters in M87

NASA Astrophysics Data System (ADS)

Webb, Jeremy J.; Sills, Alison; Harris, William E.

2012-02-01

Globular clusters have linear sizes (tidal radii) which theory tells us are determined by their masses and by the gravitational potential of their host galaxy. To explore the relationship between observed and expected radii, we utilize the globular cluster population of the Virgo giant M87. Unusually deep, high signal-to-noise images of M87 are used to measure the effective and limiting radii of approximately 2000 globular clusters. To compare with these observations, we simulate a globular cluster population that has the same characteristics as the observed M87 cluster population. Placing these simulated clusters in the well-studied tidal field of M87, the orbit of each cluster is solved and the theoretical tidal radius of each cluster is determined. We compare the predicted relationship between cluster size and projected galactocentric distance to observations. We find that for an isotropic distribution of cluster velocities, theoretical tidal radii are approximately equal to observed limiting radii for R gc < 10 kpc. However, the isotropic simulation predicts a steep increase in cluster size at larger radii, which is not observed in large galaxies beyond the Milky Way. To minimize the discrepancy between theory and observations, we explore the effects of orbital anisotropy on cluster sizes, and suggest a possible orbital anisotropy profile for M87 which yields a better match between theory and observations. Finally, we suggest future studies which will establish a stronger link between theoretical tidal radii and observed radii.

Evaluation of different approaches to modeling the second-order ionospheric delay on GPS measurements

NASA Astrophysics Data System (ADS)

Garcia-Fernandez, M.; Desai, S. D.; Butala, M. D.; Komjathy, A.

2013-12-01

This work evaluates various approaches to compute the second order ionospheric correction (SOIC) to Global Positioning System (GPS) measurements. When estimating the reference frame using GPS, applying this correction is known to primarily affect the realization of the origin of the Earth's reference frame along the spin axis (Z coordinate). Therefore, the Z translation relative to the International Terrestrial Reference Frame 2008 is used as the metric to evaluate various published approaches to determining the slant total electron content (TEC) for the SOIC: getting the slant TEC from GPS measurements, and using the vertical total electron content (TEC) given by a Global Ionospheric Model (GIM) to transform it to slant TEC via a mapping function. All of these approaches agree to 1 mm if the ionospheric shell height needed in GIM-based approaches is set to 600 km. The commonly used shell height of 450 km introduces an offset of 1 to 2 mm. When the SOIC is not applied, the Z axis translation can be reasonably modeled with a ratio of +0.23 mm/TEC units of the daily median GIM vertical TEC. Also, precise point positioning (PPP) solutions (positions and clocks) determined with and without SOIC differ by less than 1 mm only if they are based upon GPS orbit and clock solutions that have consistently applied or not applied the correction, respectively. Otherwise, deviations of few millimeters in the north component of the PPP solutions can arise due to inconsistencies with the satellite orbit and clock products, and those deviations exhibit a dependency on solar cycle conditions.
Detached dust shell around Wolf-Rayet star WR60-6 in the young stellar cluster VVV CL036

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borissova, J.; Amigo, P.; Kurtev, R.

The discovery of a detached dust shell around the Wolf-Rayet (WR) star WR60-6 in the young stellar cluster VVV CL036 is reported. This shell is uncovered through the Spitzer-MIPS 24 μm image, where it appears brightest, and it is invisible at shorter wavelengths. Using new APEX observations and other data available from the literature, we have estimated some of the shell parameters: the inner and outer radii of 0.15 and 0.90 pc, respectively; the overall systemic velocity of the molecular {sup 12}CO(3 → 2) emission of –45.7 ± 2.3 km s{sup –1}; an expansion velocity of the gas of 16.3more » ± 1 km s{sup –1}; the dust temperature and opacity of 122 ± 12 K and 1.04, respectively; and an age of 2.8 × 10{sup 4} yr. The WR star displays some cyclic variability. The mass computed for the WR60-6 nebula indicates that the material was probably ejected during its previous stages of evolution. In addition, we have identified a bright spot very close to the shell, which can be associated with the Midcourse Space Experiment source G312.13+00.20.« less
Global optimization of additive potential energy functions: Predicting binary Lennard-Jones clusters

NASA Astrophysics Data System (ADS)

Kolossváry, István; Bowers, Kevin J.

2010-11-01

We present a method for minimizing additive potential-energy functions. Our hidden-force algorithm can be described as an intricate multiplayer tug-of-war game in which teams try to break an impasse by randomly assigning some players to drop their ropes while the others are still tugging until a partial impasse is reached, then, instructing the dropouts to resume tugging, for all teams to come to a new overall impasse. Utilizing our algorithm in a non-Markovian parallel Monte Carlo search, we found 17 new putative global minima for binary Lennard-Jones clusters in the size range of 90-100 particles. The method is efficient enough that an unbiased search was possible; no potential-energy surface symmetries were exploited. All new minima are comprised of three nested polyicosahedral or polytetrahedral shells when viewed as a nested set of Connolly surfaces (though the shell structure has previously gone unscrutinized, known minima are often qualitatively similar). Unlike known minima, in which the outer and inner shells are comprised of the larger and smaller atoms, respectively, in 13 of the new minima, the atoms are not as clearly separated by size. Furthermore, while some known minima have inner shells stabilized by larger atoms, four of the new minima have outer shells stabilized by smaller atoms.
A quantum mechanical strategy to investigate the structure of liquids: the cases of acetonitrile, formamide, and their mixture.

PubMed

Mennucci, Benedetta; da Silva, Clarissa O

2008-06-05

A computational strategy based on quantum mechanical (QM) calculations and continuum solvation models is used to investigate the structure of liquids (either neat liquids or mixtures). The strategy is based on the comparison of calculated and experimental spectroscopic properties (IR-Raman vibrational frequencies and Raman intensities). In particular, neat formamide, neat acetonitrile, and their equimolar mixture are studied comparing isolated and solvated clusters of different nature and size. In all cases, the study seems to indicate that liquids, even when strongly associated, can be effectively modeled in terms of a shell-like system in which clusters of strongly interacting molecules (the microenvironments) are solvated by a polarizable macroenvironment represented by the rest of the molecules. Only taking into proper account both these effects can a correct picture of the liquid structure be achieved.
The Generation of the Distant Kuiper Belt by Planet Nine from an Initially Broad Perihelion Distribution

NASA Astrophysics Data System (ADS)

Khain, Tali; Batygin, Konstantin; Brown, Michael E.

2018-04-01

The observation that the orbits of long-period Kuiper Belt objects are anomalously clustered in physical space has recently prompted the Planet Nine hypothesis - the proposed existence of a distant and eccentric planetary member of our Solar System. Within the framework of this model, a Neptune-like perturber sculpts the orbital distribution of distant Kuiper Belt objects through a complex interplay of resonant and secular effects, such that the surviving orbits get organized into apsidally aligned and anti-aligned configurations with respect to Planet Nine's orbit. We present results on the role of Kuiper Belt initial conditions on the evolution of the outer Solar System using numerical simulations. Intriguingly, we find that the final perihelion distance distribution depends strongly on the primordial state of the system, and demonstrate that a bimodal structure corresponding to the existence of both aligned and anti-aligned clusters is only reproduced if the initial perihelion distribution is assumed to extend well beyond 36 AU. The bimodality in the final perihelion distance distribution is due to the permanently stable objects, with the lower perihelion peak corresponding to the anti-aligned orbits and the higher perihelion peak corresponding to the aligned orbits. We identify the mechanisms that enable the persistent stability of these objects and locate the regions of phase space in which they reside. The obtained results contextualize the Planet Nine hypothesis within the broader narrative of solar system formation, and offer further insight into the observational search for Planet Nine.
Structural evolution of atomically precise thiolated bimetallic [Au(12+n)Cu₃₂(SR)(30+n)]⁴⁻ (n = 0, 2, 4, 6) nanoclusters.

PubMed

Yang, Huayan; Wang, Yu; Yan, Juanzhu; Chen, Xi; Zhang, Xin; Häkkinen, Hannu; Zheng, Nanfeng

2014-05-21

A series of all-thiol stabilized bimetallic Au-Cu nanoclusters, [Au(12+n)Cu32(SR)(30+n)](4-) (n = 0, 2, 4, 6 and SR = SPhCF3), are successfully synthesized and characterized by X-ray single-crystal analysis and density functional theory (DFT) calculations. Each cluster consists of a Keplerate two-shell Au12@Cu20 core protected by (6 - n) units of Cu2(SR)5 and n units of Cu2Au(SR)6 (n = 0, 2, 4, 6) motifs on its surface. The size and structural evolution of the clusters is atomically controlled by the Au precursors and countercations used in the syntheses. The clusters exhibit similar optical absorption properties that are not dependent on the number of surface Cu2Au(SR)6 units. Although DFT suggests an electronic structure with an 18-electron superatom shell closure, the clusters display different thermal stabilities. [Au(12+n)Cu32(SR)(30+n)](4-) clusters with n = 0 and 2 are more stable than those with n = 4 and 6. Moreover, an oxidation product of the clusters, [Au13Cu12(SR)20](4-), is structurally identified to gain insight into how the clusters are oxidized.
Synthesis and characterization of Pd(0), PdS, and Pd-PdO core-shell nanoparticles by solventless thermolysis of a Pd-thiolate cluster

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jose, Deepa; Jagirdar, Balaji R., E-mail: jagirdar@ipc.iisc.ernet.i

2010-09-15

Colloids of palladium nanoparticles have been prepared by the solvated metal atom dispersion (SMAD) method. The as-prepared Pd colloid consists of particles with an average diameter of 2.8{+-}0.1 nm. Digestive ripening of the as-prepared Pd colloid, a process involving refluxing the as-prepared colloid at or near the boiling point of the solvent in the presence of a passivating agent, dodecanethiol resulted in a previously reported Pd-thiolate cluster, [Pd(SC{sub 12}H{sub 25}){sub 2}]{sub 6} but did not render the expected narrowing down of the particle size distribution. Solventless thermolysis of the Pd-thiolate complex resulted in various Pd systems such as Pd(0), PdS,more » and Pd-PdO core-shell nanoparticles thus demonstrating its versatility. These Pd nanostructures have been characterized using high-resolution electron microscopy and powder X-ray diffraction methods. - Graphical abstract: Solventless thermolysis of a single palladium-thiolate cluster affords various Pd systems such as Pd(0), Pd-PdO core-shell, and PdS nanoparticles demonstrating the versatility of the precursor and the methodology.« less
The evolution of kicked stellar-mass black holes in star cluster environments

NASA Astrophysics Data System (ADS)

Webb, Jeremy J.; Leigh, Nathan W. C.; Singh, Abhishek; Ford, K. E. Saavik; McKernan, Barry; Bellovary, Jillian

2018-03-01

We consider how dynamical friction acts on black holes that receive a velocity kick while located at the centre of a gravitational potential, analogous to a star cluster, due to either a natal kick or the anisotropic emission of gravitational waves during a black hole-black hole merger. Our investigation specifically focuses on how well various Chandrasekhar-based dynamical friction models can predict the orbital decay of kicked black holes with mbh ≲ 100 M⊙ due to an inhomogeneous background stellar field. In general, the orbital evolution of a kicked black hole follows that of a damped oscillator where two-body encounters and dynamical friction serve as sources of damping. However, we find models for approximating the effects of dynamical friction do not accurately predict the amount of energy lost by the black hole if the initial kick velocity vk is greater than the stellar velocity dispersion σ. For all kick velocities, we also find that two-body encounters with nearby stars can cause the energy evolution of a kicked BH to stray significantly from standard dynamical friction theory as encounters can sometimes lead to an energy gain. For larger kick velocities, we find the orbital decay of a black hole departs from classical theory completely as the black hole's orbital amplitude decays linearly with time as opposed to exponentially. Therefore, we have developed a linear decay formalism, which scales linearly with black hole mass and v_k/σ in order to account for the variations in the local gravitational potential.
Photoelectron spectroscopy and density functional theory studies of (FeS)mH- (m = 2-4) cluster anions: effects of the single hydrogen.

PubMed

Yin, Shi; Bernstein, Elliot R

2017-12-20

Single hydrogen containing iron hydrosulfide cluster anions (FeS) m H - (m = 2-4) are studied by photoelectron spectroscopy (PES) at 3.492 eV (355 nm) and 4.661 eV (266 nm) photon energies, and by Density Functional Theory (DFT) calculations. The structural properties, relative energies of different spin states and isomers, and the first calculated vertical detachment energies (VDEs) of different spin states for these (FeS) m H - (m = 2-4) cluster anions are investigated at various reasonable theory levels. Two types of structural isomers are found for these (FeS) m H - (m = 2-4) clusters: (1) the single hydrogen atom bonds to a sulfur site (SH-type); and (2) the single hydrogen atom bonds to an iron site (FeH-type). Experimental and theoretical results suggest such available different SH- and FeH-type structural isomers should be considered when evaluating the properties and behavior of these single hydrogen containing iron sulfide clusters in real chemical and biological systems. Compared to their related, respective pure iron sulfur (FeS) m - clusters, the first VDE trend of the diverse type (FeS) m H 0,1 - (m = 1-4) clusters can be understood through (1) the different electron distribution properties of their highest singly occupied molecular orbital employing natural bond orbital analysis (NBO/HSOMO), and (2) the partial charge distribution on the NBO/HSOMO localized sites of each cluster anion. Generally, the properties of the NBO/HSOMOs play the principal role with regard to the physical and chemical properties of all the anions. The change of cluster VDE from low to high is associated with the change in nature of their NBO/HSOMO from a dipole bound and valence electron mixed character, to a valence p orbital on S, to a valence d orbital on Fe, and to a valence p orbital on Fe or an Fe-Fe delocalized valence bonding orbital. For clusters having the same properties for NBO/HSOMOs, the partial charge distributions at the NBO/HSOMO localized sites additionally affect their VDEs: a more negative or less positive localized charge distribution is correlated with a lower first VDE. The single hydrogen in these (FeS) m H - (m = 2-4) cluster anions is suggested to affect their first VDEs through the different structure types (SH- or FeH-), the nature of the NBO/HSOMOs at the local site, and the value of partial charge number at the local site of the NBO/HSOMO.
Theoretical Study of the Initial Stages of Self-Assembly of a Carboxysome’s Facet

DOE PAGES

Mahalik, J. P.; Brown, Kirsten A.; Cheng, Xiaolin; ...

2016-02-24

Bacterial microcompartments, BMCs, are organelles that exist within wide variety of bacteria and act as nanofactories. Among the different types of known BMCs, the carboxysome has been studied the most. The carboxysome plays an important role in the light-independent part of the photosynthesis process, where its icosahedral-like proteinaceous shell acts as a membrane that controls the transport of metabolites. Although a structural model exists for the carboxysome shell, it remains largely unknown how the shell proteins self-assemble. Understanding the self-assembly process can provide insights into how the shell affects the carboxysome s function and how it can be modified tomore » create new functionalities, such as artificial nanoreactors and artificial protein membranes. Here, we explain a theoretical framework that employs Monte Carlo simulations with a coarse-grain potential that reproduces well the atomistic potential of mean force; employing this framework, we are able to capture the initial stages of the 2D self-assembly of CcmK2 hexamers, a major protein-shell component of the carboxysome's facet. The simulations reveal that CcmK2 hexamers self-assemble into clusters that resemble what was seen experimentally in 2D layers. Further analysis of the simulation results suggests that the 2D self-assembly of carboxysome s facets is driven by a nucleation growth process, which in turn could play an important role in the hierarchical self- assembly of BMC shells in general.« less
The Scale Sizes of Globular Clusters: Tidal Limits, Evolution, and the Outer Halo

NASA Astrophysics Data System (ADS)

Harris, William

2011-10-01

The physical factors that determine the linear sizes of massive star clusters are not well understood. Their scale sizes were long thought to be governed by the tidal field of the parent galaxy, but major questions are now emerging. Globular clusters, for example, have mean sizes nearly independent of location in the halo. Paradoxically, the recently discovered "anomalous extended clusters" in M31 and elsewhere have scale sizes that fit much better with tidal theory, but they are puzzlingly rare. Lastly, the persistent size difference between metal-poor and metal-rich clusters still lacks a quantitative explanation. Many aspects of these observations call for better modelling of dynamical evolution in the outskirts of clusters, and also their conditions of formation including the early rapid mass loss phase of protoclusters. A new set of accurate measurements of scale sizes and structural parameters, for a large and homogeneous set of globular clusters, would represent a major advance in this subject. We propose to carry out a {WFC3+ACS} imaging survey of the globular clusters in the supergiant Virgo elliptical M87 to cover the complete run of the halo. M87 is an optimum target system because of its huge numbers of clusters and HST's ability to resolve the cluster profiles accurately. We will derive cluster effective radii, central concentrations, luminosities, and colors for more than 4000 clusters using PSF-convolved King-model profile fitting. In parallel, we are developing theoretical tools to model the expected distribution of cluster sizes versus galactocentric distance as functions of cluster mass, concentration, and orbital anisotropy.
Time-resolved inner-shell photoelectron spectroscopy: From a bound molecule to an isolated atom

NASA Astrophysics Data System (ADS)

Brauße, Felix; Goldsztejn, Gildas; Amini, Kasra; Boll, Rebecca; Bari, Sadia; Bomme, Cédric; Brouard, Mark; Burt, Michael; de Miranda, Barbara Cunha; Düsterer, Stefan; Erk, Benjamin; Géléoc, Marie; Geneaux, Romain; Gentleman, Alexander S.; Guillemin, Renaud; Ismail, Iyas; Johnsson, Per; Journel, Loïc; Kierspel, Thomas; Köckert, Hansjochen; Küpper, Jochen; Lablanquie, Pascal; Lahl, Jan; Lee, Jason W. L.; Mackenzie, Stuart R.; Maclot, Sylvain; Manschwetus, Bastian; Mereshchenko, Andrey S.; Mullins, Terence; Olshin, Pavel K.; Palaudoux, Jérôme; Patchkovskii, Serguei; Penent, Francis; Piancastelli, Maria Novella; Rompotis, Dimitrios; Ruchon, Thierry; Rudenko, Artem; Savelyev, Evgeny; Schirmel, Nora; Techert, Simone; Travnikova, Oksana; Trippel, Sebastian; Underwood, Jonathan G.; Vallance, Claire; Wiese, Joss; Simon, Marc; Holland, David M. P.; Marchenko, Tatiana; Rouzée, Arnaud; Rolles, Daniel

2018-04-01

Due to its element and site specificity, inner-shell photoelectron spectroscopy is a widely used technique to probe the chemical structure of matter. Here, we show that time-resolved inner-shell photoelectron spectroscopy can be employed to observe ultrafast chemical reactions and the electronic response to the nuclear motion with high sensitivity. The ultraviolet dissociation of iodomethane (CH3I ) is investigated by ionization above the iodine 4 d edge, using time-resolved inner-shell photoelectron and photoion spectroscopy. The dynamics observed in the photoelectron spectra appear earlier and are faster than those seen in the iodine fragments. The experimental results are interpreted using crystal-field and spin-orbit configuration interaction calculations, and demonstrate that time-resolved inner-shell photoelectron spectroscopy is a powerful tool to directly track ultrafast structural and electronic transformations in gas-phase molecules.
Ab initio model potential calculations on the electronic spectrum of Ni2 + -doped MgO including correlation, spin-orbit and embedding effects

NASA Astrophysics Data System (ADS)

Llusar, Rosa; Casarrubios, Marcos; Barandiarán, Zoila; Seijo, Luis

1996-10-01

An ab initio theoretical study of the optical absorption spectrum of Ni2+-doped MgO has been conducted by means of calculations in a MgO-embedded (NiO6)10-cluster. The calculations include long- and short-range embedding effects of electrostatic and quantum nature brought about by the MgO crystalline lattice, as well as electron correlation and spin-orbit effects within the (NiO6)10- cluster. The spin-orbit calculations have been performed using the spin-orbit-CI WB-AIMP method [Chem. Phys. Lett. 147, 597 (1988); J. Chem. Phys. 102, 8078 (1995)] which has been recently proposed and is applied here for the first time to the field of impurities in crystals. The WB-AIMP method is extended in order to handle correlation effects which, being necessary to produce accurate energy differences between spin-free states, are not needed for the proper calculation of spin-orbit couplings. The extension of the WB-AIMP method, which is also aimed at keeping the size of the spin-orbit-CI within reasonable limits, is based on the use of spin-free-state shifting operators. It is shown that the unreasonable spin-orbit splittings obtained for MgO:Ni2+ in spin-orbit-CI calculations correlating only 8 electrons become correct when the proposed extension is applied, so that the same CI space is used but energy corrections due to correlating up to 26 electrons are included. The results of the ligand field spectrum of MgO:Ni2+ show good overall agreement with the experimental measurements and a reassignment of the observed Eg(b3T1g) excited state is proposed and discussed.
A partitioned correlation function interaction approach for describing electron correlation in atoms

NASA Astrophysics Data System (ADS)

Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

2013-04-01

The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR function, the variational degrees of freedom in the relative mixing coefficients of the CSFs building the PCFs are inhibited. The constraints on the mixing coefficients lead to small off-sets in computed properties such as hyperfine structure, isotope shift and transition rates, with respect to the correct values. By (partially) deconstraining the mixing coefficients one converges to the correct limits and keeps the tremendous advantage of improved convergence rates that comes from the use of several orbital sets. Reducing ultimately each PCF to a single CSF with its own orbital basis leads to a non-orthogonal CI approach. Various perspectives of the new method are given.
Surface Evolution from Orbital Decay on Phobos

NASA Astrophysics Data System (ADS)

Hurford, Terry; Asphaug, Erik; Spitale, Joseph; Hemingway, Douglas; Rhoden, Alyssa; Henning, Wade; Bills, Bruce; Kattenhorn, Simon; Walker, Matthew

2015-11-01

Phobos, the innermost satellite of Mars, displays an extensive system of grooves that are mostly symmetric about its sub-Mars point. Phobos is steadily spiraling inward due to the tides it raises, and will suffer tidal disruption before colliding with Mars. We calculate the surface stress field of the de-orbiting satellite and show that the first signs of tidal disruption are already present on its surface. Most of Phobos’ prominent grooves have an excellent correlation with computed stress orientations. The model predicts an interior that has very low strength on the tidal evolution timescale, overlain by a ~10-100 m exterior shell that has elastic properties similar to lunar regolith.Shortly after the Viking spacecraft obtained the first geomorphic images of Phobos, it was proposed that stresses from orbital decay cause grooves. But, assuming a homogeneous Phobos, it proved impossible to account for the build-up of failure stress in the exterior regardless of the value assumed for Phobos’ rigidity. Hence, the tidal model languished. Here, we revisit the tidal origin of surface fractures with a more detailed treatment that shows the production of significant stress in a surface layer, with a very strong correlation to the geometry of grooves.Our model results applied to surface observations imply that Phobos has a rubble pile interior that is nearly strengthless. A lunar-like cohesive regolith outer layer overlays the rubble pile interior. This outer layer behaves elastically and can experience significant tidal stress at levels able to drive tensile failure. Fissures can develop as the global body deforms due to increasing tides related to orbital decay. Phobos may have an active and evolving surface; an exciting target for further exploration. The interior predictions of this model can be evaluated by future detailed studies performed by an orbiter or lander.
Flying Blind at over 7 Kilometers per Second: A Concept for Improving Space Collision Avoidance

DTIC Science & Technology

2010-05-20

gotten crowded, especially in low Earth orbits around the poles. 2 As more and more countries and private organizations have gained access to space...shell around the Earth within two years. 15 Figure 6 depicts the orange and blue fragments moving across the North Pole in comparison to the orbits ... Sun , Moon, Mars, and Jupiter. Because these sources are far away, their influences are not enough to wrest an object out of Earth orbit , but the
Large-scale Map of Millimeter-wavelength Hydrogen Radio Recombination Lines around a Young Massive Star Cluster

NASA Astrophysics Data System (ADS)

Nguyen-Luong, Q.; Anderson, L. D.; Motte, F.; Kim, Kee-Tae; Schilke, P.; Carlhoff, P.; Beuther, H.; Schneider, N.; Didelon, P.; Kramer, C.; Louvet, F.; Nony, T.; Bihr, S.; Rugel, M.; Soler, J.; Wang, Y.; Bronfman, L.; Simon, R.; Menten, K. M.; Wyrowski, F.; Walmsley, C. M.

2017-08-01

We report the first map of large-scale (10 pc in length) emission of millimeter-wavelength hydrogen recombination lines (mm-RRLs) toward the giant H II region around the W43-Main young massive star cluster (YMC). Our mm-RRL data come from the IRAM 30 m telescope and are analyzed together with radio continuum and cm-RRL data from the Karl G. Jansky Very Large Array and HCO+ 1-0 line emission data from the IRAM 30 m. The mm-RRLs reveal an expanding wind-blown ionized gas shell with an electron density ˜70-1500 cm-3 driven by the WR/OB cluster, which produces a total Lyα photon flux of 1.5× {10}50 s-1. This shell is interacting with the dense neutral molecular gas in the W43-Main dense cloud. Combining the high spectral and angular resolution mm-RRL and cm-RRL cubes, we derive the two-dimensional relative distributions of dynamical and pressure broadening of the ionized gas emission and find that the RRL line shapes are dominated by pressure broadening (4-55 {km} {{{s}}}-1) near the YMC and by dynamical broadening (8-36 {km} {{{s}}}-1) near the shell’s edge. Ionized gas clumps hosting ultra-compact H II regions found at the edge of the shell suggest that large-scale ionized gas motion triggers the formation of new star generation near the periphery of the shell.
Design, fabrication, and tests of a metallic shell tile thermal protection system for space transportation

NASA Technical Reports Server (NTRS)

Macconochie, Ian O.; Kelly, H. Neale

1989-01-01

A thermal protection tile for earth-to-orbit transports is described. The tiles consist of a rigid external shell filled with a flexible insulation. The tiles tend to be thicker than the current Shuttle rigidized silica tiles for the same entry heat load but are projected to be more durable and lighter. The tiles were thermally tested for several simulated entry trajectories.
A Study of The Binary and Anomalous Stellar Populations in Two Intermediate-Aged Open Clusters

NASA Astrophysics Data System (ADS)

Mathieu, Robert D.; Milliman, Katelyn; Geller, Aaron M.; Gosnell, Natalie

2010-08-01

``Anomalous'' stars, such as blue stragglers and more recently sub- subgiants, have been an enduring challenge for stellar evolution theory. It is now clear that in star clusters these systems are closely linked to the binary star populations. Furthermore, sophisticated N-body models show that stellar dynamical processes play a central role in the formation of such anomalous stars. These stars trace the interface between the classical fields of stellar evolution and stellar dynamics. We propose to expand our highly successful radial-velocity survey to include two new rich open clusters NGC 7789 (1.8 Gyr, -0.1 dex) and NGC 2506 (2.1 Gyr, -0.4 dex) as part of the WIYN Open Cluster Study (WOCS). Though these two clusters are both of intermediate age and of similar richness, they have quite different blue straggler populations. NGC 2506 has only 10 known blue stragglers, while NGC 7789 has at least 27, among the largest known populations of blue stragglers in an open cluster. Defining the hard-binary populations in these two clusters is critical for understanding the factors that determine blue straggler production rates. Our proposed observations will establish the hard- binary fraction and frequency distributions of orbital parameters (periods, eccentricities, mass-ratios, etc.) for orbital periods approaching the hard-soft boundary, and will provide a comprehensive survey of the blue stragglers and other anomalous stars, including secure cluster memberships and binary properties. These data will then form direct constraints for detailed N-body open cluster simulations from which we will study the impact of the hard-binary population on the production rates and mechanisms of blue stragglers.
Galaxy properties in clusters. II. Backsplash galaxies

NASA Astrophysics Data System (ADS)

Muriel, H.; Coenda, V.

2014-04-01

Aims: We explore the properties of galaxies on the outskirts of clusters and their dependence on recent dynamical history in order to understand the real impact that the cluster core has on the evolution of galaxies. Methods: We analyse the properties of more than 1000 galaxies brighter than M0.1r = - 19.6 on the outskirts of 90 clusters (1 < r/rvir < 2) in the redshift range 0.05 < z < 0.10. Using the line of sight velocity of galaxies relative to the cluster's mean, we selected low and high velocity subsamples. Theoretical predictions indicate that a significant fraction of the first subsample should be backsplash galaxies, that is, objects that have already orbited near the cluster centre. A significant proportion of the sample of high relative velocity (HV) galaxies seems to be composed of infalling objects. Results: Our results suggest that, at fixed stellar mass, late-type galaxies in the low-velocity (LV) sample are systematically older, redder, and have formed fewer stars during the last 3 Gyrs than galaxies in the HV sample. This result is consistent with models that assume that the central regions of clusters are effective in quenching the star formation by means of processes such as ram pressure stripping or strangulation. At fixed stellar mass, LV galaxies show some evidence of having higher surface brightness and smaller size than HV galaxies. These results are consistent with the scenario where galaxies that have orbited the central regions of clusters are more likely to suffer tidal effects, producing loss of mass as well as a re-distribution of matter towards more compact configurations. Finally, we found a higher fraction of ET galaxies in the LV sample, supporting the idea that the central region of clusters of galaxies may contribute to the transformation of morphological types towards earlier types.

The dynamics and control of large flexible space structures. Volume 3, part B: The modelling, dynamics, and stability of large Earth pointing orbiting structures

NASA Technical Reports Server (NTRS)

Bainum, P. M.; Kumar, V. K.

1980-01-01

The dynamics and stability of large orbiting flexible beams, and platforms and dish type structures oriented along the local horizontal are treated both analytically and numerically. It is assumed that such structures could be gravitationally stabilized by attaching a rigid light-weight dumbbell at the center of mass by a spring loaded hinge which also could provide viscous damping. For the beam, the small amplitude inplane pitch motion, dumbbell librational motion, and the anti-symmetric elastic modes are all coupled. The three dimensional equations of motion for a circular flat plate and shallow spherical shell in orbit with a two-degree-of freedom gimballed dumbbell are also developed and show that only those elastic modes described by a single nodal diameter line are influenced by the dumbbell motion. Stability criteria are developed for all the examples and a sensitivity study of the system response characteristics to the key system parameters is carried out.
Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics

NASA Astrophysics Data System (ADS)

Sato, Takeshi; Pathak, Himadri; Orimo, Yuki; Ishikawa, Kenichi L.

2018-02-01

Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported.
Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics.

PubMed

Sato, Takeshi; Pathak, Himadri; Orimo, Yuki; Ishikawa, Kenichi L

2018-02-07

Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported.
Nano-G research laboratory for a spacecraft

NASA Technical Reports Server (NTRS)

Vonbun, Friedrich O. (Inventor); Garriott, Owen K. (Inventor)

1991-01-01

An acceleration free research laboratory is provided that is confined within a satellite but free of any physical engagement with the walls of the satellite, wherein the laboratory has adequate power, heating, cooling, and communications services to conduct basic research and development. An inner part containing the laboratory is positioned at the center-of-mass of a satellite within the satellite's outer shell. The satellite is then positioned such that its main axes are in a position parallel to its flight velocity vector or in the direction of the residual acceleration vector. When the satellite is in its desired orbit, the inner part is set free so as to follow that orbit without contacting the inside walls of the outer shell. Sensing means detect the position of the inner part with respect to the outer shell, and activate control rockets to move the outer shell; thereby, the inner part is repositioned such that it is correctly positioned at the center-of-mass of the satellite. As a consequence, all disturbing forces, such as drag forces, act on the outer shell, and the inner part containing the laboratory is shielded and is affected only by gravitational forces. Power is supplied to the inner part and to the laboratory by a balanced microwave/laser link which creates the kind of environment necessary for basic research to study critical phenomena such as the Lambda transition in helium and crystal growth, and to perform special metals and alloys research, etc.
Single-particle and collective motion in unbound deformed 39Mg

NASA Astrophysics Data System (ADS)

Fossez, K.; Rotureau, J.; Michel, N.; Liu, Quan; Nazarewicz, W.

2016-11-01

Background: Deformed neutron-rich magnesium isotopes constitute a fascinating territory where the interplay between collective rotation and single-particle motion is strongly affected by the neutron continuum. The unbound f p -shell nucleus 39Mg is an ideal candidate to study this interplay. Purpose: In this work, we predict the properties of low-lying resonant states of 39Mg, using a suite of realistic theoretical approaches rooted in the open quantum system framework. Method: To describe the spectrum and decay modes of 39Mg we use the conventional shell model, Gamow shell model, resonating group method, density matrix renormalization group method, and the nonadiabatic particle-plus-rotor model formulated in the Berggren basis. Results: The unbound ground state of 39Mg is predicted to be either a Jπ=7/2 - state or a 3/2 - state. A narrow Jπ=7/2 - ground-state candidate exhibits a resonant structure reminiscent of that of its one-neutron halo neighbor 37Mg, which is dominated by the f7 /2 partial wave at short distances and a p3 /2 component at large distances. A Jπ=3/2 - ground-state candidate is favored by the large deformation of the system. It can be associated with the 1/2 -[321 ] Nilsson orbital dominated by the ℓ =1 wave; hence its predicted width is large. The excited Jπ=1/2 - and 5 /2- states are expected to be broad resonances, while the Jπ=9/2 - and 11/2 - members of the ground-state rotational band are predicted to have very small neutron decay widths. Conclusion: We demonstrate that the subtle interplay between deformation, shell structure, and continuum coupling can result in a variety of excitations in an unbound nucleus just outside the neutron drip line.
Dose in critical body organs in low Earth orbit

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Cucinotta, F.

1984-01-01

Human exposure to trapped radiations in low Earth orbit (LEO) are evaluated on the basis of a simple approximation of the human geometry for spherical shell shields of varying thickness. A data base is presented that may be used to make preliminary assessment of the impact of radiation exposure constraints on human performance. A sample impact assessment is discussed.
Super massive black hole in galactic nuclei with tidal disruption of stars

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhong, Shiyan; Berczik, Peter; Spurzem, Rainer

Tidal disruption of stars by super massive central black holes from dense star clusters is modeled by high-accuracy direct N-body simulation. The time evolution of the stellar tidal disruption rate, the effect of tidal disruption on the stellar density profile, and, for the first time, the detailed origin of tidally disrupted stars are carefully examined and compared with classic papers in the field. Up to 128k particles are used in simulation to model the star cluster around a super massive black hole, and we use the particle number and the tidal radius of the black hole as free parameters formore » a scaling analysis. The transition from full to empty loss-cone is analyzed in our data, and the tidal disruption rate scales with the particle number, N, in the expected way for both cases. For the first time in numerical simulations (under certain conditions) we can support the concept of a critical radius of Frank and Rees, which claims that most stars are tidally accreted on highly eccentric orbits originating from regions far outside the tidal radius. Due to the consumption of stars moving on radial orbits, a velocity anisotropy is found inside the cluster. Finally we estimate the real galactic center based on our simulation results and the scaling analysis.« less
Super Massive Black Hole in Galactic Nuclei with Tidal Disruption of Stars

NASA Astrophysics Data System (ADS)

Zhong, Shiyan; Berczik, Peter; Spurzem, Rainer

2014-09-01

Tidal disruption of stars by super massive central black holes from dense star clusters is modeled by high-accuracy direct N-body simulation. The time evolution of the stellar tidal disruption rate, the effect of tidal disruption on the stellar density profile, and, for the first time, the detailed origin of tidally disrupted stars are carefully examined and compared with classic papers in the field. Up to 128k particles are used in simulation to model the star cluster around a super massive black hole, and we use the particle number and the tidal radius of the black hole as free parameters for a scaling analysis. The transition from full to empty loss-cone is analyzed in our data, and the tidal disruption rate scales with the particle number, N, in the expected way for both cases. For the first time in numerical simulations (under certain conditions) we can support the concept of a critical radius of Frank & Rees, which claims that most stars are tidally accreted on highly eccentric orbits originating from regions far outside the tidal radius. Due to the consumption of stars moving on radial orbits, a velocity anisotropy is found inside the cluster. Finally we estimate the real galactic center based on our simulation results and the scaling analysis.
A Binary System in the Hyades Cluster Hosting a Neptune-Sized Planet

NASA Astrophysics Data System (ADS)

Feinstein, Adina; Ciardi, David; Crossfield, Ian; Schlieder, Joshua; Petigura, Erik; David, Trevor J.; Bristow, Makennah; Patel, Rahul; Arnold, Lauren; Benneke, Björn; Christiansen, Jessie; Dressing, Courtney; Fulton, Benjamin; Howard, Andrew; Isaacson, Howard; Sinukoff, Evan; Thackeray, Beverly

2018-01-01

We report the discovery of a Neptune-size planet (Rp = 3.0Rearth) in the Hyades Cluster. The host star is in a binary system, comprising a K5V star and M7/8V star with a projected separation of 40 AU. The planet orbits the primary star with an orbital period of 17.3 days and a transit duration of 3 hours. The host star is bright (V = 11.2, J = 9.1) and so may be a good target for precise radial velocity measurements. The planet is the first Neptune-sized planet to be found orbiting in a binary system within an open cluster. The Hyades is the nearest star cluster to the Sun, has an age of 625-750 Myr, and forms one of the fundamental rungs in the distance ladder; understanding the planet population in such a well-studied cluster can help us understand and set contraints on the formation and evolution of planetary systems.
A class of spherical, truncated, anisotropic models for application to globular clusters

NASA Astrophysics Data System (ADS)

de Vita, Ruggero; Bertin, Giuseppe; Zocchi, Alice

2016-05-01

Recently, a class of non-truncated, radially anisotropic models (the so-called f(ν)-models), originally constructed in the context of violent relaxation and modelling of elliptical galaxies, has been found to possess interesting qualities in relation to observed and simulated globular clusters. In view of new applications to globular clusters, we improve this class of models along two directions. To make them more suitable for the description of small stellar systems hosted by galaxies, we introduce a "tidal" truncation by means of a procedure that guarantees full continuity of the distribution function. The new fT(ν)-models are shown to provide a better fit to the observed photometric and spectroscopic profiles for a sample of 13 globular clusters studied earlier by means of non-truncated models; interestingly, the best-fit models also perform better with respect to the radial-orbit instability. Then, we design a flexible but simple two-component family of truncated models to study the separate issues of mass segregation and multiple populations. We do not aim at a fully realistic description of globular clusters to compete with the description currently obtained by means of dedicated simulations. The goal here is to try to identify the simplest models, that is, those with the smallest number of free parameters, but still have the capacity to provide a reasonable description for clusters that are evidently beyond the reach of one-component models. With this tool, we aim at identifying the key factors that characterize mass segregation or the presence of multiple populations. To reduce the relevant parameter space, we formulate a few physical arguments based on recent observations and simulations. A first application to two well-studied globular clusters is briefly described and discussed.
Particle precipitation prior to large earthquakes of both the Sumatra and Philippine Regions: A statistical analysis

NASA Astrophysics Data System (ADS)

Fidani, Cristiano

2015-12-01

A study of statistical correlation between low L-shell electrons precipitating into the atmosphere and strong earthquakes is presented. More than 11 years of the Medium Energy Protons Electrons Detector data from the NOAA-15 Sun-synchronous polar orbiting satellite were analysed. Electron fluxes were analysed using a set of adiabatic coordinates. From this, significant electron counting rate fluctuations were evidenced during geomagnetic quiet periods. Electron counting rates were compared to earthquakes by defining a seismic event L-shell obtained radially projecting the epicentre geographical positions to a given altitude towards the zenith. Counting rates were grouped in every satellite semi-orbit together with strong seismic events and these were chosen with the L-shell coordinates close to each other. NOAA-15 electron data from July 1998 to December 2011 were compared for nearly 1800 earthquakes with magnitudes larger than or equal to 6, occurring worldwide. When considering 30-100 keV precipitating electrons detected by the vertical NOAA-15 telescope and earthquake epicentre projections at altitudes greater that 1300 km, a significant correlation appeared where a 2-3 h electron precipitation was detected prior to large events in the Sumatra and Philippine Regions. This was in physical agreement with different correlation times obtained from past studies that considered particles with greater energies. The Discussion below of satellite orbits and detectors is useful for future satellite missions for earthquake mitigation.
Capture of the Sun's Oort cloud from stars in its birth cluster.

PubMed

Levison, Harold F; Duncan, Martin J; Brasser, Ramon; Kaufmann, David E

2010-07-09

Oort cloud comets are currently believed to have formed in the Sun's protoplanetary disk and to have been ejected to large heliocentric orbits by the giant planets. Detailed models of this process fail to reproduce all of the available observational constraints, however. In particular, the Oort cloud appears to be substantially more populous than the models predict. Here we present numerical simulations that show that the Sun captured comets from other stars while it was in its birth cluster. Our results imply that a substantial fraction of the Oort cloud comets, perhaps exceeding 90%, are from the protoplanetary disks of other stars.
The dynamics of z ~ 1 clusters of galaxies from the GCLASS survey

NASA Astrophysics Data System (ADS)

Biviano, A.; van der Burg, R. F. J.; Muzzin, A.; Sartoris, B.; Wilson, G.; Yee, H. K. C.

2016-10-01

Context. The dynamics of clusters of galaxies and its evolution provide information on their formation and growth, on the nature of dark matter and on the evolution of the baryonic components. Poor observational constraints exist so far on the dynamics of clusters at redshift z > 0.8. Aims: We aim to constrain the internal dynamics of clusters of galaxies at redshift z ~ 1, namely their mass profile M(r), velocity anisotropy profile β(r), and pseudo-phase-space density profiles Q(r) and Qr(r), obtained from the ratio between the mass density profile and the third power of the (total and, respectively, radial) velocity dispersion profiles of cluster galaxies. Methods: We used the spectroscopic and photometric data-set of 10 clusters at 0.87 < z < 1.34 from the Gemini Cluster Astrophysics Spectroscopic Survey (GCLASS). We determined the individual cluster masses from their velocity dispersions, then stack the clusters in projected phase-space. We investigated the internal dynamics of this stack cluster, using the spatial and velocity distribution of its member galaxies. We determined the stack cluster M(r) using the MAMPOSSt method, and its β(r) by direct inversion of the Jeans equation. The procedures used to determine the two aforementioned profiles also allowed us to determine Q(r) and Qr(r). Results: Several M(r) models are statistically acceptable for the stack cluster (Burkert, Einasto, Hernquist, NFW). The stack cluster total mass concentration, c ≡ r200/r-2 = 4.0-0.6+1.0, is in agreement with theoretical expectations. The total mass distribution is less concentrated than both the cluster stellar-mass and the cluster galaxies distributions. The stack cluster β(r) indicates that galaxy orbits are isotropic near the cluster center and become increasingly radially elongated with increasing cluster-centric distance. Passive and star-forming galaxies have similar β(r). The observed β(r) is similar to that of dark matter particles in simulated cosmological halos. Q(r) and Qr(r) are almost power-law relations with slopes similar to those predicted from numerical simulations of dark matter halos. Conclusions: Comparing our results with those obtained for lower-redshift clusters, we conclude that the evolution of the concentration-total mass relation and pseudo-phase-space density profiles agree with the expectations from ΛCDM cosmological simulations. The fact that Q(r) and Qr(r) already follow the theoretical expectations in z ~ 1 clusters suggest these profiles are the result of rapid dynamical relaxation processes, such as violent relaxation. The different concentrations of the total and stellar mass distribution, and their subsequent evolution, can be explained by merging processes of central galaxies leading to the formation of the brightest cluster galaxy. The orbits of passive cluster galaxies appear to become more isotropic with time, while those of star-forming galaxies do not evolve, presumably because star-formation is quenched on a shorter timescale than that required for orbital isotropization.
Spin-orbit coupling, electron transport and pairing instabilities in two-dimensional square structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kocharian, Armen N.; Fernando, Gayanath W.; Fang, Kun

Rashba spin-orbit effects and electron correlations in the two-dimensional cylindrical lattices of square geometries are assessed using mesoscopic two-, three- and four-leg ladder structures. Here the electron transport properties are systematically calculated by including the spin-orbit coupling in tight binding and Hubbard models threaded by a magnetic flux. These results highlight important aspects of possible symmetry breaking mechanisms in square ladder geometries driven by the combined effect of a magnetic gauge field spin-orbit interaction and temperature. The observed persistent current, spin and charge polarizations in the presence of spin-orbit coupling are driven by separation of electron and hole charges andmore » opposite spins in real-space. The modeled spin-flip processes on the pairing mechanism induced by the spin-orbit coupling in assembled nanostructures (as arrays of clusters) engineered in various two-dimensional multi-leg structures provide an ideal playground for understanding spatial charge and spin density inhomogeneities leading to electron pairing and spontaneous phase separation instabilities in unconventional superconductors. Such studies also fall under the scope of current challenging problems in superconductivity and magnetism, topological insulators and spin dependent transport associated with numerous interfaces and heterostructures.« less
WIYN OPEN CLUSTER STUDY. XXXVI. SPECTROSCOPIC BINARY ORBITS IN NGC 188

DOE Office of Scientific and Technical Information (OSTI.GOV)

Geller, Aaron M.; Mathieu, Robert D.; Harris, Hugh C.

2009-04-15

We present 98 spectroscopic binary orbits resulting from our ongoing radial velocity survey of the old (7 Gyr) open cluster NGC 188. All but 13 are high-probability cluster members based on both radial velocity and proper motion membership analyses. Fifteen of these member binaries are double lined. Our stellar sample spans a magnitude range of 10.8 {<=}V{<=} 16.5 (1.14-0.92 M {sub sun}) and extends spatially to 17 pc ({approx}13 core radii). All of our binary orbits have periods ranging from a few days to on the order of 10{sup 3} days, and thus are hard binaries that dynamically power themore » cluster. For each binary, we present the orbital solutions and place constraints on the component masses. Additionally, we discuss a few binaries of note from our sample, identifying a likely blue straggler-blue straggler binary system (7782), a double-lined binary with a secondary star which is underluminous for its mass (5080), two potential eclipsing binaries (4705 and 5762), and two binaries which are likely members of a quadruple system (5015a and 5015b)« less
Theory of quasi-spherical accretion in X-ray pulsars

NASA Astrophysics Data System (ADS)

Shakura, N.; Postnov, K.; Kochetkova, A.; Hjalmarsdotter, L.

2012-02-01

A theoretical model for quasi-spherical subsonic accretion on to slowly rotating magnetized neutron stars is constructed. In this model, the accreting matter subsonically settles down on to the rotating magnetosphere forming an extended quasi-static shell. This shell mediates the angular momentum removal from the rotating neutron star magnetosphere during spin-down episodes by large-scale convective motions. The accretion rate through the shell is determined by the ability of the plasma to enter the magnetosphere. The settling regime of accretion can be realized for moderate accretion rates ? g s-1. At higher accretion rates, a free-fall gap above the neutron star magnetosphere appears due to rapid Compton cooling, and accretion becomes highly non-stationary. From observations of the spin-up/spin-down rates (the angular rotation frequency derivative ?, and ? near the torque reversal) of X-ray pulsars with known orbital periods, it is possible to determine the main dimensionless parameters of the model, as well as to estimate the magnetic field of the neutron star. We illustrate the model by determining these parameters for three wind-fed X-ray pulsars GX 301-2, Vela X-1 and GX 1+4. The model explains both the spin-up/spin-down of the pulsar frequency on large time-scales and the irregular short-term frequency fluctuations, which can correlate or anticorrelate with the X-ray flux fluctuations in different systems. It is shown that in real pulsars an almost iso-angular-momentum rotation law with ω˜ 1/R2, due to strongly anisotropic radial turbulent motions sustained by large-scale convection, is preferred.
Radio observations of globulettes in the Carina nebula

NASA Astrophysics Data System (ADS)

Haikala, L. K.; Gahm, G. F.; Grenman, T.; Mäkelä, M. M.; Persson, C. M.

2017-06-01

Context. The Carina nebula hosts a large number of globulettes. An optical study of these tiny molecular clouds shows that the majority are of planetary mass, but there are also those with masses of several tens up to a few hundred Jupiter masses. Aims: We seek to search for, and hopefully detect, molecular line emission from some of the more massive objects; in case of successful detection we aim to map their motion in the Carina nebula complex and derive certain physical properties. Methods: We carried out radio observations of molecular line emission in 12CO and 13CO (2-1) and (3-2) of 12 globulettes in addition to positions in adjacent shell structures using APEX. Results: All selected objects were detected with radial velocities shifted relative to the emission from related shell structures and background molecular clouds. Globulettes along the western part of an extended dust shell show a small spread in velocity with small velocity shifts relative to the shell. This system of globulettes and shell structures in the foreground of the bright nebulosity surrounding the cluster Trumpler 14 is expanding with a few km s-1 relative to the cluster. A couple of isolated globulettes in the area move at similar speed. Compared to similar studies of the molecular line emission from globulettes in the Rosette nebula, we find that the integrated line intensity ratios and line widths are very different. The results show that the Carina objects have a different density/temperature structure than those in the Rosette nebula. In comparison the apparent size of the Carina globulettes is smaller, owing to the larger distance, and the corresponding beam filling factors are small. For this reason we were unable to carry out a more detailed modelling of the structure of the Carina objects in the way as performed for the Rosette objects. Conclusions: The Carina globulettes observed are compact and denser than objects of similar mass in the Rosette nebula. The distribution and velocities of these globulettes suggest that they have originated from eroding shells and elephant trunks. Some globulettes in the Trumpler 14 region are quite isolated and located far from any shell structures. These objects move at a similar speed as the globulettes along the shell, suggesting that they once formed from cloud fragments related to the same foreground shell. Based on observations collected with the Atacama Pathfinder Experiment (APEX), Llano Chajnantor, Chile (O-091.F-9316A and O-094.F-9312A).The final reduced radio data (FITS format) are available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/602/A61
Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Li; Tunega, Daniel; Xu, Lai

2013-08-29

In a previous study (J. Phys. Chem. C 2011, 115, 12403) cluster models for the TiO2 rutile (110) surface and MP2 calculations were used to develop an analytic potential energy function for dimethyl methylphosphonate (DMMP) interacting with this surface. In the work presented here, this analytic potential and MP2 cluster models are compared with DFT "slab" calculations for DMMP interacting with the TiO2 (110) surface and with DFT cluster models for the TiO2 (110) surface. The DFT slab calculations were performed with the PW91 and PBE functionals. The analytic potential gives DMMP/ TiO2 (110) potential energy curves in excellent agreementmore » with those obtained from the slab calculations. The cluster models for the TiO2 (110) surface, used for the MP2 calculations, were extended to DFT calculations with the B3LYP, PW91, and PBE functional. These DFT calculations do not give DMMP/TiO2 (110) interaction energies which agree with those from the DFT slab calculations. Analyses of the wave functions for these cluster models show that they do not accurately represent the HOMO and LUMO for the surface, which should be 2p and 3d orbitals, respectively, and the models also do not give an accurate band gap. The MP2 cluster models do not accurately represent the LUMO and that they give accurate DMMP/TiO2 (110) interaction energies is apparently fortuitous, arising from their highly inaccurate band gaps. Accurate cluster models, consisting of 7, 10, and 15 Ti-atoms and which have the correct HOMO and LUMO properties, are proposed. The work presented here illustrates the care that must be taken in "constructing" cluster models which accurately model surfaces.« less
Stable prenucleation mineral clusters are liquid-like ionic polymers

PubMed Central

Demichelis, Raffaella; Raiteri, Paolo; Gale, Julian D.; Quigley, David; Gebauer, Denis

2011-01-01

Calcium carbonate is an abundant substance that can be created in several mineral forms by the reaction of dissolved carbon dioxide in water with calcium ions. Through biomineralization, organisms can harness and control this process to form various functional materials that can act as anything from shells through to lenses. The early stages of calcium carbonate formation have recently attracted attention as stable prenucleation clusters have been observed, contrary to classical models. Here we show, using computer simulations combined with the analysis of experimental data, that these mineral clusters are made of an ionic polymer, composed of alternating calcium and carbonate ions, with a dynamic topology consisting of chains, branches and rings. The existence of a disordered, flexible and strongly hydrated precursor provides a basis for explaining the formation of other liquid-like amorphous states of calcium carbonate, in addition to the non-classical behaviour during growth of amorphous calcium carbonate. PMID:22186886
The Sun was Not Born in M67

NASA Astrophysics Data System (ADS)

Pichardo, Bárbara; Moreno, Edmundo; Allen, Christine; Bedin, Luigi R.; Bellini, Andrea; Pasquini, Luca

2012-03-01

Using the most recent proper-motion determination of the old, solar-metallicity, Galactic open cluster M67 in orbital computations in a non-axisymmetric model of the Milky Way, including a bar and three-dimensional spiral arms, we explore the possibility that the Sun once belonged to this cluster. We have performed Monte Carlo numerical simulations to generate the present-day orbital conditions of the Sun and M67, and all the parameters in the Galactic model. We compute 3.5 × 105 pairs of orbits Sun-M67 looking for close encounters in the past with a minimum distance approach within the tidal radius of M67. In these encounters we find that the relative velocity between the Sun and M67 is larger than 20 km s-1. If the Sun had been ejected from M67 with this high velocity by means of a three-body encounter, this interaction would have either destroyed an initial circumstellar disk around the Sun or dispersed its already formed planets. We also find a very low probability, much lower than 10-7, that the Sun was ejected from M67 by an encounter of this cluster with a giant molecular cloud. This study also excludes the possibility that the Sun and M67 were born in the same molecular cloud. Our dynamical results convincingly demonstrate that M67 could not have been the birth cluster of our solar system. This work relies partly on observations of the Large Binocular Telescope (LBT). The LBT is an international collaboration among institutions in the United States, Italy, and Germany. LBT Corporation partners are The Ohio State University; The University of Arizona on behalf of the Arizona university system; Istituto Nazionale di Astrofisica, Italy; LBT Beteiligungsgesellschaft, Germany, representing the Max-Planck Society, the Astrophysical Institute Potsdam, and Heidelberg University; and The Research Corporation, on behalf of The University of Notre Dame, University of Minnesota, and University of Virginia.

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