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Sample records for low-lying continuum states

  1. Low-lying continuum states of drip-line oxygen isotopes

    NASA Astrophysics Data System (ADS)

    Tsukiyama, Koshiroh; Otsuka, Takaharu; Fujimoto, Rintaro

    2015-09-01

    Low-lying continuum states of exotic oxygen isotopes with A=23-26 are studied, by introducing the continuum-coupled shell model (CCSM) characterized by an infinite wall placed very far away and by an interaction for continuum coupling constructed in a close relation to the realistic shell-model Hamiltonian. Neutron-emission spectra from exotic oxygen isotopes are calculated by the doorway-state approach in heavy-ion multi-nucleon transfer reactions. The results agree with experiment remarkably well, providing evidence that the continuum effects are stronger than ˜ 1 MeV, consistent with the shell evolution in exotic nuclei. The peaks in the neutron spectra are understood as doorway-state resonances. The results by this CCSM doorway-state approach are compared with calculations on neutron-scattering resonance peaks made within the CCSM phase-shift approach and also with those obtained in the Gamow shell model, by taking the same Hamiltonian.

  2. On the low-lying states of TiC

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.; Siegbahn, P. E. M.

    1984-01-01

    The ground and low-lying excited states of TiC are investigated using a CASSCF-externally contracted CI approach. The calculations yield a 3Sigma(+) ground state, but the 1Sigma(+) state is only 780/cm higher and cannot be ruled out. The low-lying states have some triple bond character. The nature of the bonding and origin of the states are discussed.

  3. Low-lying electronic states of carotenoids.

    PubMed

    DeCoster, B; Christensen, R L; Gebhard, R; Lugtenburg, J; Farhoosh, R; Frank, H A

    1992-08-28

    Four all-trans carotenoids, spheroidene, 3,4-dihydrospheroidene, 3,4,5,6-tetrahydrospheroidene, and 3,4,7,8-tetrahydrospheroidene, have been purified using HPLC techniques and analyzed using absorption, fluorescence and fluorescence excitation spectroscopy of room temperature solutions. This series of molecules, for which the extent of pi-electron conjugation decreases from 10 to seven carbon-carbon double bonds, exhibits a systematic crossover from S2----S0 (1(1)Bu----1(1)Ag) to S1----S0 (2(1)Ag----1(1)Ag) emission with decreasing chain length. Extrapolation of the S1----S0 transition energies indicates that the 2(1)Ag states of longer carotenoids have considerably lower energies than previously thought. The energies of the S1 states of spheroidenes and other long carotenoids are correlated with the S1 energies of their chlorophyll partners in antenna complexes of photosynthetic systems. Implications for energy transfer in photosynthetic antenna are discussed. PMID:1510992

  4. Experimental investigation of low-lying states of pionic atoms

    SciTech Connect

    Amian, W.B.; Cloth, P.; Djaloeis, A.; Filges, D.; Gotta, D.; Kilian, K.; Machner, H.; Morsch, H.P.; Protic, D.; Riepe, G.; Roderburg, E.; von Rossen, P.; Turek, P.; Watzlawik, K.H. ); Jarczyk, L.; Smyrski, J.; Stralkowski, A. ); Budzanowski, A.; Dabrowski, H.; Skwirczynska, I. ); Plendl, H. ); Konijn, J. )

    1991-04-10

    We propose to study pionic atoms in low-lying states. The pions will be produced with the help of recoil free kinematics at small energies in the laboratory. A dedicated detector will be applied allowing the measurements of the width as well as the energy shift of these states.

  5. The Low-Lying Electronic States of Mg2(+)

    NASA Technical Reports Server (NTRS)

    Ricca, Alessandra; Bauschlicher, Charles W., Jr.

    1994-01-01

    The low-lying doublet and quartet states of Mg+ have been studied using a multireference configuration interaction approach. The effect of inner-shell correlation has been included using the core-polarization potential method. The computed spectroscopic constants, lifetimes, and oscillator strengths should help resolve the difference between the recent experiments and previous theoretical calculations.

  6. Low-lying Collective States in {sup 136}Ba

    SciTech Connect

    Scheck, M.; Mukhopadhyay, S.; Crider, B.; Choudry, S. N.; Elhami, E.; Peters, E. E.; McEllistrem, M. T.; Orce, J. N.; Yates, S. W.

    2009-01-28

    Low-lying collective states in {sup 136}Ba were investigated with (n,n'{gamma}) techniques, including Doppler-shift attenuation lifetime measurements. The level spins, lifetimes, branching ratios, multipole-mixing ratios and transition strengths reveal candidates for symmetric-phonon states up to third order. The 2{sub ms}{sup +} mixed-symmetry state was confirmed as unfragmented and a candidate for a [2{sub 1}{sup +} x 2{sub ms}{sup +}]{sub 3}{sup +} two-phonon mixed-symmetry state is proposed.

  7. Transition properties of low-lying states in atomic indium

    SciTech Connect

    Sahoo, B. K.; Das, B. P.

    2011-07-15

    We present here the results of our relativistic many-body calculations of various properties of the first six low-lying excited states of indium. The calculations were performed using the relativistic coupled-cluster method in the framework of the singles, doubles, and partial triples approximation. The lifetime of the [4p{sup 6}]5s{sup 2}5p{sub 3/2} state in this atom is determined. Our results could be used to shed light on the reliability of the lifetime measurements of the excited states of atomic indium that we have considered in the present work.

  8. On the low lying singlet states of BeO

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.; Lengsfield, B. H.; Yarkony, D. R.

    1980-01-01

    Calculations of the ground and low-lying singlet states of BeO are performed in order to gain an understanding of the techniques needed to treat the excited states of other, more complex, ionic molecules. The MCSCF and CI calculations are based on a Gaussian basis set of slightly better than double zeta plus polarization quality for single configuration descriptions of the states. The calculated X-A and X-B state separations are found to be in agreement with experimental measurements. The 1 Sigma - and 1 Delta states are predicted to lie approximately 40,000 kaysers above the ground state and are identified as the C and D states.The 2 1 Pi state is found to be approximately 15,000 kaysers and the 3 1 Sigma + state is found to be approximately 65,000 kaysers above the ground state.

  9. On the low-lying states of CuO

    NASA Technical Reports Server (NTRS)

    Bagus, P. S.; Nelin, C. J.; Bauschlicher, C. W., Jr.

    1984-01-01

    Self consistent field and correlated wave functions have been computed for the ground and for several low-lying states of CuO. The ground state is X(2)PI and the lowest excited state, at approximately 8,000/cm above X(2)PI, is a previously unidentified 2-sigma(+) state. The separation of these states is compared to that for the similar states of KO and is analysed in terms of integrals between orbitals of the separated free ions. A classification of the states of the molecule based on states of Cu(+) and O(-) which leads to a division into manifolds of states arising from Cu(+) 3d(10) and Cu(+) 3d(9) 4s(1) is considered. It is predicted that the state of the 3d(9) 4s(1) manifold are 10,000 to 30,000/cm above the ground state and assign the observed A2-sigma(+) state at 16,500/cm to this manifold.

  10. Low-Lying Electronic States of CuAu.

    PubMed

    Alizadeh Sanati, Davood; Andrae, Dirk

    2016-07-28

    Coinage metal diatomic molecules are building blocks for nanostructured materials, electronic devices, and catalytically or photochemically active systems that are currently receiving lively interest in both fundamental and applied research. The theoretical study presented here elucidates the electronic structure in the ground and several low-lying excited states of the diatomic molecule CuAu that result from the combination of the atoms in their ground states nd(10)(n + 1)s(1 2)S and lowest excited d-hole states nd(9)(n + 1)s(2 2)D (n = 3 for Cu, n = 5 for Au). Full and smooth potential energy curves, obtained at the multireference configuration interaction (MRCI) level of theory, are presented for the complete set of the thus resulting 44 Λ-S terms and 86 Ω terms. Our approach is based on a scalar relativistic description using the Douglas-Kroll-Hess (DKH) Hamiltonian, with subsequent perturbative inclusion of spin-orbit (SO) coupling via the spin-orbit terms of the Breit-Pauli (BP) Hamiltonian. The Ω terms span an energy interval of about 7 eV at the ground state's equilibrium distance. Spectroscopic constants, calculated for all terms, are shown to accurately reproduce the observation for those nine terms that are experimentally known. PMID:27379475

  11. Low-lying states in {sup 8}B

    SciTech Connect

    Mitchell, J. P.; Rogachev, G. V.; Johnson, E. D.; Baby, L. T.; Kemper, K. W.; Peplowski, P. N.; Volya, A.; Wiedenhoever, I.; Moro, A. M.

    2010-07-15

    Excitation functions of elastic and inelastic {sup 7}Be+p scattering were measured in the energy range between 1.6 and 2.8 MeV in the c.m. An R-matrix analysis of the excitation functions provides strong evidence for new positive parity states in {sup 8}B. A new 2{sup +} state at an excitation energy of 2.55 MeV was observed, and a new 0{sup +} state at 1.9 MeV is tentatively suggested. The R-matrix and time-dependent continuum shell model were used in the analysis of the excitation functions. The new results are compared to the calculations of contemporary theoretical models.

  12. Noncollisional excitation of low-lying states in gaseous nebulae

    NASA Technical Reports Server (NTRS)

    Rubin, Robert H.

    1986-01-01

    Consideration is given to the effects of processes other than electron collisional excitation on the energy level populations of species of C, N, and O. It is found that dielectronic as well as direct-radiative recombination may contribute significantly and in some cases be the major input to populating the low-lying metastable levels. It is concluded that the most pronounced changes occur when there is a large effective recombination coefficient to a level and when T(e) is low. The most dramatic change among the forbidden lines occurs for the O II forbidden lines.

  13. The Low-Lying Electronic States of LiB

    NASA Technical Reports Server (NTRS)

    Ricca, Alessandra; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The spectroscopic constants for the triplet and singlet states of LiB below about 30 000/ cm are determined using an internally contracted multireference configuration interaction approach in conjunction with [6s 5p 3d 2f] atomic natural orbital basis sets. The ground state is (sup 3)Pi as found in previous work. No excited triplet states are found to be ideal for characterizing the ground state; the (1)(sup 3)Sigma(sup -) state has a transition energy that is too small for many experimental approaches and the (2)(sup 3)Pi and (3)(sup 3)Pi states have bond lengths that are significantly longer than the ground state, resulting in transition intensities that are spread out over many vibrational levels of the ground state.

  14. On the low-lying states of TiN

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.

    1983-01-01

    A series of CAS SCF and multi-reference CI calculations are used to describe the lowest states of TiN. The bonding in all states is described as a triple bond involving the Ti 3d orbitals. The system has some ionic character as seen from both population analysis and dipole moment. The origins of the excited states are discussed.

  15. Conformational landscape and low lying excited states of imatinib.

    PubMed

    Vinţeler, Emil; Stan, Nicoleta-Florina; Luchian, Raluca; Căinap, Călin; Ramalho, João P Prates; Chiş, Vasile

    2015-04-01

    The conformational changes of imatinib (IMT) are crucial for understanding the ligand-receptor interaction and its mechanism of action [Agofonov et al. (2014) Nature Struct Mol Biol 21:848-853]. Therefore, here we investigated the free energy conformational landscape of the free IMT base, aiming to describe the three-dimensional structures and energetic stability of its conformers. Forty-five unique conformers, within an energy window of 4.8 kcal mol(-1) were identified by a conformational search in gas-phase, at the B3LYP/6-31G(d) theoretical level. Among these, the 20 most stable, as well as 4 conformers resulting from optimization of experimental structures found in the two known polymorphs of IMT and in the c-Abl complex were further refined using the 6-31+G(d,p) basis set and the polarizable continuum solvation model. The most stable conformers in gas-phase and water exhibit a V-shaped structure. The major difference between the most stable free conformers and the bioactive conformers consists in the relative orientation of the pyrimidine-pyridine groups responsible for hydrogen bonding interactions in the ATP-binding pocket. The ratio of mole fractions corresponding to the two known (α and β) polymorphic forms of IMT was estimated from the calculated thermochemical data, in quantitative agreement with the existing experimental data related to their solubility. The electronic absorption spectrum of this compound was investigated in water and explained based on the theoretical TD-DFT results, considering the Boltzmann population-averaged computed data at CAM-B3LYP/6-31+G(d,p) level of theory for the nine most stable conformers. PMID:25764326

  16. The Low-Lying Electronic States of YCu

    NASA Technical Reports Server (NTRS)

    Ricca, Alessandra; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The spectroscopic constants for the singlet and triplet states of YCu below about 15 000 per centimeter are determined using an internally contracted multireference configuration-interaction approach. These calculations are calibrated by studies of fewer states using higher levels of correlation treatment and/or larger basis sets. The computed T(sub e) values and radiative lifetimes are in reasonable agreement with experiment. The calculations confirm the previous experimental assignment for all but one state, where theory helps resolve between two possible assignments.

  17. Scattering of low lying states in the black hole atmosphere

    NASA Astrophysics Data System (ADS)

    Giribet, Gaston

    2016-07-01

    We investigate finite α' effects in string theory on a black hole background. By explicitly computing tree-level scattering amplitudes, we confirm a duality between seemingly different states recently conjectured by Giveon, Itzhaki, and Kutasov. We verify that the relevant 3-point functions factorize in such a way that the duality between oscillator and winding states becomes manifest. This leads us to determine the precise normalization of the dual vertex operators, and confirms at the level of the interacting theory the identification of states suggested by the analysis of the spectrum. This result implies a duality between two seemingly distinct mechanisms driving the violation of the string winding number in the black hole atmosphere.

  18. The low-lying electronic states of LiC

    NASA Technical Reports Server (NTRS)

    Ricca, Alessandra; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The spectroscopic constants for the doublet and quartet states of LiC below about 30,000/cm are determined using an internally contracted multireference configuration-interaction approach in conjunction with a [6s 5p 3d 2f] atomic natural orbital basis sets. All of the strongly bound states, X(sup 4)(SIGMA)(sup -),(1)(sup 2)(DELTA), (1)(sup 2)(SIGMA)(sup +), and (2)(sup 2) II, very ionic in character. The only bound-bound quartet transition in this energy range is (2)(sup 4)SIGMA(sup -) and Franck-Condon factors, Einstein A values, and lifetimes are reported for this transition.

  19. Radiative Decays of Low-Lying Excited-State Hyperons

    SciTech Connect

    Simon Taylor

    2000-05-01

    The quark wave-functions of the lower-lying excited-state hyperons Lambda(1405), Sigma(1385), and Lambda(1520) are not well understood. For example, the Lambda(1405) may not be a regular three-quark state but a {bar K}N molecule. Several competing models have been proposed, but none have been convincingly eliminated. Measuring radiative decays provides a means of discriminating between the models. The radiative branching of ratios are predicted to be small ({approx}1%), but the radiative widths vary by factors of 2-10 from model to model. The existing experimental data is sparse and inconsistent; moreover, the radiative decay of the Sigma(1385) has never been observed before (except for one event). These lower-lying excited state hypersons were produced in a tagged photon-beam experiment in the CLAS detector at TJNAF in the reaction gamma p {yields} K{sup +} Y* for photon energies from threshold to 2.4 GeV. The radiative branching ration for the Sigma{sup 0}(1385) relative to the Sigma{sup 0}(1385) {yields} Lambda pi{sup 0} channel was measured to be 0.021 {+-} 0.008{sub -0.007}{sup +0.004}, corresponding to a partial width of 640 {+-} 270{sub -220}{sup +130} keV.

  20. Low-lying states of valence-hole nuclei in the 208Pb region

    NASA Astrophysics Data System (ADS)

    Jiang, H.; Shen, J. J.; Zhao, Y. M.; Arima, A.

    2011-04-01

    Systematic calculations of low-lying states for Ir, Pt, Au, Hg and Tl isotopes with neutron numbers between 120 and 125 have been performed within the framework of the SDG-pair approximation of the shell model. We employ a monopole and quadrupole pairing plus quadrupole-quadrupole-type interaction with optimized parameters, which are assumed to be constants for nuclei with the same proton number or neutron number. We calculate binding energies of the ground states, low energy level schemes, electric quadrupole and magnetic dipole moments, and E2 transition rates. Our results are reasonably consistent with the available experimental data as well as previous theoretical studies, in particular, for low-lying yrast states. We also demonstrate that low-lying states of nuclei studied here are usually well represented by very simple configurations in collective nucleon-pair basis.

  1. Effects of tensor correlations on low-lying collective states in finite nuclei

    SciTech Connect

    Cao Ligang; Sagawa, H.; Colo, G.

    2011-03-15

    We present a systematic analysis of the effects induced by tensor correlations on low-lying collective states of magic nuclei, by using the fully self-consistent random phase approximation (RPA) model with Skyrme interactions. The role of the tensor correlations is analyzed in detail in the case of quadrupole (2{sup +}) and octupole (3{sup -}) low-lying collective states in {sup 208}Pb. The example of {sup 40}Ca is also discussed, as well as the case of magnetic dipole states (1{sup +}).

  2. Low-lying states of ruthenium isotopes within the nucleon pair approximation

    NASA Astrophysics Data System (ADS)

    Jiang, H.; Li, B.; Lei, Y.

    2016-05-01

    Low-lying states of even-even and odd-mass ruthenium isotopes with mass numbers from 95 to 102, including level schemes, electric quadrupole and magnetic dipole moments, and E 2 transition rates, are studied within the framework of the nucleon pair approximation (NPA) of the shell model, by using the phenomenological pairing plus quadrupole interactions. Good agreement is obtained between the calculated results and experimental data. The interesting behaviors of g (J1+) factors versus nuclear spin J (and mass number A ) in even-even Ru-10296 nuclei are analyzed. The dominant configurations of yrast low-lying states in odd-mass Ru-10195 isotopes are discussed in the collective nucleon-pair subspace. The calculated electric quadrupole moments and magnetic moments of low-lying states, many of which have not yet been measured for these nuclei, are useful for future studies.

  3. Low-lying 1- and 2+ states in 124Sn via inelastic scattering of 17O

    NASA Astrophysics Data System (ADS)

    Pellegri, L.; Bracco, A.; Crespi, F. C. L.

    2016-05-01

    The γ decay of low-lying 1-and 2+ states up to the neutron separation energy in 124Sn populate by the inelastic scattering of 17O was measured. The Angular distributions were measured both for the γ rays and the scattered 17O ions. The results are presented.

  4. Spectroscopic Properties and Potential Energy Curves of Low-lying electronic States of RuC

    SciTech Connect

    Balasubramanian, K; Guo, R

    2003-12-22

    The RuC molecule has been a challenging species due to the open-shell nature of Ru resulting in a large number of low-lying electronic states. We have carried out state-of-the-art calculations using the complete active space multi-configuration self-consistent field (CASSCF) followed by multireference configuration interaction (MRCI) methods that included up 18 million configurations, in conjunction with relativistic effects. We have computed 29 low-lying electronic states of RuC with different spin multiplicities and spatial symmetries with energy separations less than 38 000 cm{sup -1}. We find two very closely low-lying electronic states for RuC, viz., {sup 1}{Sigma}{sup +} and {sup 3}{Delta} with the {sup 1}{Sigma}{sup +} being stabilized at higher levels of theory. Our computed spectroscopic constants and dipole moments are in good agreement with experiment although we have reported more electronic states than those that have been observed experimentally. Our computations reveal a strongly bound X{sup 1}{Sigma}{sup +} state with a large dipole moment and an energetically close {sup 3}{Delta} state with a smaller dipole moment. Overall our computed spectroscopic constants of the excited states with energy separations less than 18000 cm{sup -1} agree quite well with those of the corresponding observed states.

  5. Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods.

    PubMed

    Prlj, Antonio; Sandoval-Salinas, María Eugenia; Casanova, David; Jacquemin, Denis; Corminboeuf, Clémence

    2016-06-14

    The description of low-lying ππ* states of linear acenes by standard electronic structure methods is known to be challenging. Here, we broaden the framework of this problem by considering a set of fused heteroaromatic rings and demonstrate that standard electronic structure methods do not provide a balanced description of the two (typically) lowest singlet state (La and Lb) excitations. While the Lb state is highly sensitive to correlation effects, La suffers from the same drawbacks as charge transfer excitations. We show that the comparison between CIS/CIS(D) can serve as a diagnostic for detecting the two problematic excited states. Standard TD-DFT and even its spin-flip variant lead to inaccurate excitation energies and interstate gaps, with only a double hybrid functional performing somewhat better. The complication inherent to a balanced description of these states is so important that even CC2 and ADC(2) do not necessarily match the ADC(3) reference. PMID:27144975

  6. A theoretical study of the low-lying states of Ti2 and Zr2

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.; Rosi, Marzio

    1991-01-01

    The low-lying states of Ti2 and the valence isoelectronic Zr2 are examined theoretically by means of a multireference configuration-interaction (MRCI) method. MRCI calculations demonstrate that two of the Zr2 states are very low-lying and that the resulting vertical excitation is consistent with the optical spectrum of Zr2. The ground state is predicted for Ti2 on the basis of valence correlation with the MRCI method and the average coupled-pair functional technique. Calculations of the inner-shell correlation effects are estimated and found to lower the 3Delta g state to a ground state, and another to a very low-lying state. The ground state of Ti2 is assigned to 3Delta g since it is lower than the other state at all levels of correlation and is derived from the same atomic asymptote. This conclusion is supported by the lack of an electron-spin resonance signal but contradicts the absence of subcomponents on the Raman spectral lines.

  7. New extrapolation method for low-lying states of nuclei in the sd and the pf shells

    SciTech Connect

    Shen, J. J.; Zhao, Y. M.; Arima, A.; Yoshinaga, N.

    2011-04-15

    We study extrapolation approaches to evaluate energies of low-lying states for nuclei in the sd and pf shells, by sorting the diagonal matrix elements of the nuclear shell-model Hamiltonian. We introduce an extrapolation method with perturbation and apply our new method to predict both low-lying state energies and E2 transition rates between low-lying states. Our predicted results arrive at an accuracy of the root-mean-squared deviations {approx}40-60 keV for low-lying states of these nuclei.

  8. Calculations of energy levels and lifetimes of low-lying states of barium and radium

    SciTech Connect

    Dzuba, V. A.; Ginges, J. S. M.

    2006-03-15

    We use the configuration-interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are needed for the planning of measurements of parity- and time-invariance-violating effects which are strongly enhanced in this atom. Calculations for barium are used to control the accuracy of the calculations.

  9. Computed potential surfaces for six low-lying states of Ni3

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.

    1987-01-01

    Selected portions of the potential surfaces for six low lying states of Ni3 are the subject of the present SCF/CCI calculations using the effective core potentials developed by Hay and Wadt (1985); the four states are studied for near-equilateral triangle geometries are within 0.04 eV of each other. Two states are studied for linear geometries, of which the first is 0.16 eV higher than the corresponding near-equilateral triangle state and the second is estimated to be nearly degenerate with the near-equilateral triangle structures.

  10. Structure of low-lying states in 128Ba from gamma-gamma angular correlations and polarization measurements

    SciTech Connect

    Wolf, A.; Zamfir, N.V.; Caprio, M.A.; Berant, Z.; Brenner, D.S.; Pietralla, N.; Gill, R.L.; Casten, R.F.; Beausang, C.W.; Kruecken, R.; Zyromski, K.E.; Barton, C.J.; Cooper, J.R.; Hecht, A.A.; Newman, H.; Novak, J.R.; Cederkall, J.

    2002-08-27

    A study of the low-lying levels of 128Ba was performed using three clover detectors in a compact arrangement. The decay properties of several low-lying states were investigated, spin assignments were made for two states, and several E2/M1 mixing ratios were determined.

  11. Ozone absorption spectroscopy in search of low-lying electronic states

    NASA Technical Reports Server (NTRS)

    Anderson, S. M.; Mauersberger, K.

    1995-01-01

    A spectrometer capable of detecting ozone absorption features 9 orders of magnitude weaker than the Hartley band has been employed to investigate the molecule's near-infrared absorption spectrum. At this sensitivity a wealth of information on the low-lying electronically excited states often believed to play a role in atmospheric chemistry is available in the form of vibrational and rotational structure. We have analyzed these spectra using a combination of digital filtering and isotope substitution and find evidence for three electronically excited states below 1.5 eV. The lowest of these states is metastable, bound by approximately 0.1 eV and probably the (3)A2 rather than the (3)B2 state. Its adiabatic electronic energy is 1.24 +/- 0.01 eV, slightly above the dissociation energy of the ground state. Two higher states, at 1.29 +/- 0.03 and 1.48 +/- 0.03 eV are identified as the (3)B2 and the (3)B1, respectively. Combined with other recent theoretical and experimental data on the low-lying electronic states of ozone, these results imply that these are, in fact, the lowest three excited states; that is, there are no electronically excited states of ozone lying below the energy of O(3P) + O2((3)Sigma(-), v = 0). Some of the implications for atmospheric chemistry are considered.

  12. Regularities of low-lying states with random interactions in the fermion dynamical symmetry model

    NASA Astrophysics Data System (ADS)

    Fu, G. J.; Zhao, Y. M.; Arima, A.

    2014-12-01

    In this paper we study low-lying states under random interactions in the framework of the fermion dynamical symmetry model (FDSM), regardless of the ground state spin. Very strong correlations are found for R6 versus R4 (where RI≡EI1+/E21+ ) for the entire ensemble. We present arguments on the origin of these regular patterns in terms of the dynamical symmetries of the FDSM. The regular patterns of B (E 2 ;41+→21+) versus B (E 2 ;21+→01+) are found.

  13. Study of low-lying electronic states of ozone by anion photoelectron spectroscopy of O - 3

    NASA Astrophysics Data System (ADS)

    Arnold, Don W.; Xu, Cangshan; Kim, Eun H.; Neumark, Daniel M.

    1994-07-01

    The low-lying electronic states of ozone are studied using anion photoelectron spectroscopy of O-3. The spectra show photodetachment transitions from O-3 to the X˜ 1A1 ground state and to the five lowest lying electronic states of the ozone molecule, namely the 3A2, 3B2, 1A2, 3B1, and 1B1 states. The geometry of the ozonide anion determined from a Franck-Condon analysis of the O3 X 1A1 ground state spectrum agrees reasonably well with previous work. The excited state spectra are dominated by bending vibrational progressions which, for some states, extend well above the dissociation asymptote without noticeable lifetime broadening effects. Preliminary assignments are based upon photoelectron angular distributions and comparison with ab initio calculations. None of the excited states observed lies below the ground state dissociation limit of O3 as suggested by previous experimental and theoretical results.

  14. Theoretical Study of the Low-Lying States of MgN+2

    NASA Technical Reports Server (NTRS)

    Maitre, Philippe; Bauschlicher, Charles W., Jr.; Gross, Anthony R. (Technical Monitor)

    1994-01-01

    The structure and binding energies of the low-lying states of MgN2+ have been computed at the multireference configuration interaction level of theory. The effect of Mg inner-shell correlation have been included using the core-polarization potential method. The charge-quadrupole interaction results in a linear 2Sigma+ ground state as expected. The excited states can arise from either the interaction of the 2-P state of Mg+ with N2 or from charge transfer states with Mg(sup 2+)N2- bonding character. The lowest lying excited state, 2-B2, is mixture of these two mechanisms, which results in a C2v, geometry with Mg atoms sitting at the N2 bond midpoint. The small barrier in the bending potential exists between this state and the 2-II State which is the lowest lying linear excited state.

  15. Microscopic structure of low-lying states in {sup 188,190,192}Os

    SciTech Connect

    Lo Iudice, N.; Sushkov, A. V.

    2008-11-15

    The phonon and quasiparticle structure of the low-lying states in {sup 188,190,192}Os is investigated within the microscopic quasiparticle-phonon model. An overall agreement with the data is obtained for energies and transitions. The properties of the 0{sup +} states are found to be correlated with the evolution of the nuclear shape toward the {gamma}-soft region. Special attention is devoted at the 4{sub 3}{sup +} state. This state is found to be composed of a large double-{gamma} phonon component coexisting with an even larger one-phonon hexadecapole piece. Such a mixed phonon structure explains the observed, apparently contradictory, properties of the 4{sub 3}{sup +} states in Os isotopes.

  16. RDDS lifetime measurements of low-lying superdeformed states in {sup 194}Hg

    SciTech Connect

    Kuehn, R.; Dewald, A.; Kruecken, R.

    1996-12-31

    The lifetimes of three low-lying states in the superdeformed (SD) yrast band of {sup 194}Hg were measured by the recoil-distance Doppler-shift method. The deduced transition quadrupole moments, Q{sub t}, equal those extracted from a DSAM measurement for the high-lying states of the band corroborate the assumption that the decay out of SD bands does not strongly affect the structure of the corresponding states. By a simple mixing-model the decay can be described assuming a very small admixture of normal-deformed (ND) states to the decaying SD states. The deduced ND mixing amplitudes for the yrast SD bands in {sup 192,194}Hg and {sup 194}Pb are presented along with average transition quadrupole moments for the lower parts of the excited SD bands.

  17. Spectroscopy of low-lying states in neutron-deficient astatine and francium nuclei

    SciTech Connect

    Jakobsson, U. Cederwall, B.; Uusitalo, J.; Auranen, K.; Badran, H.; Cox, D. M.; Grahn, T.; Greenlees, P. T.; Julin, R.; Juutinen, S.; Herzáň, A.; Konki, J.; Leino, M.; Mallaburn, M.; Pakarinen, J.; Papadakis, P.; Partanen, J.; Rahkila, P.; Sandzelius, M.; Sarén, J.; and others

    2015-10-15

    Low-lying states in neutron-deficient astatine and francium nuclei have been studied by means of in-beam and delayed spectroscopy. The 13/2{sup +} state has been observed in francium nuclei with a similar down-sloping trend as in neighbouring astatine and bismuth isotopes, as a function of decreasing neutron number. A systematic trend can also now be seen for the 1/2{sup +} state both in astatine and francium nuclei, where the level energy decreases steeply as a function of neutron number when moving further away from the neutron shell closure. This trend is very similar between astatine nuclei and their francium isotones. Moreover, shape coexistence has been observed between the 13/2{sup +} state and the spherical 9/2{sup −} ground state in {sup 203}Fr and {sup 205}Fr.

  18. Spectroscopy of low-lying states in neutron-deficient astatine and francium nuclei

    NASA Astrophysics Data System (ADS)

    Jakobsson, U.; Uusitalo, J.; Auranen, K.; Badran, H.; Cederwall, B.; Cox, D. M.; Grahn, T.; Greenlees, P. T.; Julin, R.; Juutinen, S.; HerzáÅ, A.; Konki, J.; Leino, M.; Mallaburn, M.; Pakarinen, J.; Papadakis, P.; Partanen, J.; Rahkila, P.; Sandzelius, M.; Sarén, J.; Scholey, C.; Sorri, J.; Stolze, S.

    2015-10-01

    Low-lying states in neutron-deficient astatine and francium nuclei have been studied by means of in-beam and delayed spectroscopy. The 13/2+ state has been observed in francium nuclei with a similar down-sloping trend as in neighbouring astatine and bismuth isotopes, as a function of decreasing neutron number. A systematic trend can also now be seen for the 1/2+ state both in astatine and francium nuclei, where the level energy decreases steeply as a function of neutron number when moving further away from the neutron shell closure. This trend is very similar between astatine nuclei and their francium isotones. Moreover, shape coexistence has been observed between the 13/2+ state and the spherical 9/2- ground state in 203Fr and 205Fr.

  19. Investigation of solvatochromism in the low-lying singlet states of dithienyl polyenes

    NASA Astrophysics Data System (ADS)

    Cooper, Thomas M.; Natarajan, Lalgudi V.; Sowards, Laura A.; Spangler, Charles W.

    1999-09-01

    To understand the low-lying singlet states of dithienyl polyenes, we investigated the solvatochromism of a series of α,ω-di(2-dithienyl 3,4-butyl) polyenes having n=1-5 double bonds. Absorption and emission spectra were collected in a series of aprotic solvents. The absorption energy dispersion effect sensitivity increased smoothly with n, reaching asymptotic behavior as n approached 5. The emission energy had less solvent sensitivity. The trends gave evidence for the existence of a 1B∗u absorbing state and a 1A∗g emitting state. We observed sensitivity of the absorbing and emitting states to solute-solvent electrostatic interactions, suggesting the dithienyl polyenes had a polar ground state conformation.

  20. On the low-lying states of MgO. II

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.; Lengsfield, B. H., III; Silver, D. M.; Yarkony, D. R.

    1981-01-01

    Using a double zeta plus polarization basis set of Slater orbitals, full valence MCSCF (FVMCSCF) calculations were performed for the low-lying states of MgO. For each state the FVMCSCF calculations were used to identify the important configurations which are then used in the MCSCF calculation and subsequently as references in a single and double excitation CI calculation. This approach is found to treat all states equivalently, with the maximum error in the computed transition energies and equilibrium bond lengths of 800/cm and approximately 0.03 A, respectively. The b 3 Sigma + state which has yet to be characterized experimentally is predicted to have a transition energy of approximately 8300/cm and a bond length of 1.79 A. A spectroscopic analysis of the potential curves indicates that their shapes are in quite reasonable agreement with the range of experimental results.

  1. Ground and Low-Lying Collective States of Rotating Three-Boson System

    NASA Astrophysics Data System (ADS)

    Imran, Mohd.; Ahsan, M. A. H.

    2016-04-01

    The ground and low-lying collective states of a rotating system of N = 3 bosons harmonically confined in quasi-two-dimension and interacting via repulsive finite-range Gaussian potential is studied in weakly to moderately interacting regime. The N-body Hamiltonian matrix is diagonalized in subspaces of quantized total angular momenta 0 ≥ L ≥ 4N to obtain the ground and low-lying eigenstates. Our numerical results show that breathing modes with N-body eigenenergy spacing of 2ħω⊥, known to exist in strictly 2D system with zero-range (δ-function) interaction potential, may as well exist in quasi-2D system with finite-range Gaussian interaction potential. To gain an insight into the many-body states, the von Neumann entropy is calculated as a measure of quantum correlation and the conditional probability distribution is analyzed for the internal structure of the eigenstates. In the rapidly rotating regime the ground state in angular momentum subspaces L = (q/2)N (N ‑ 1) with q = 2, 4 is found to exhibit the anticorrelation structure suggesting that it may variationally be described by a Bose-Laughlin like state. We further observe that the first breathing mode exhibits features similar to the Bose-Laughlin state in having eigenenergy, von Neumann entropy and internal structure independent of interaction for the three-boson system considered here. On the contrary, for eigenstates lying between the Bose-Laughlin like ground state and the first breathing mode, values of eigenenergy, von Neumann entropy and internal structure are found to vary with interaction.

  2. Cluster correlations for low-lying intruder states of 12Be

    NASA Astrophysics Data System (ADS)

    Ito, M.; Itagaki, N.; Ikeda, K.

    2012-01-01

    The formation of intruder states in the low-lying states of 12Be=α+α+4N is studied by applying the generalized two-center cluster model, which can optimize the excess neutrons' orbits depending on the α-α distance. The correlation energy for the intruder states is analyzed from the viewpoint of two different pictures based on the cluster structure: the covalent picture around two α clusters and the binary He-cluster picture. In the covalent picture, the binding energy of (π32-)2(σ12+)2, corresponding to ν(0p)4(1s0d)2 in a naive shell model, gains largely owing to the spin-triplet pairing of the 0d-wave neutrons, which is induced by the two-body spin-orbit interaction. The spin-triplet pairing gives rise to the reduction of the kinetic energy and the increase of the attractive spin-orbit interaction for the excess neutrons. As a result of these correlation energies, the ν(0p)4(1s0d)2 configuration becomes dominant in the ground state. In the binary cluster picture, the correlation energy is investigated from the coupled channels among α+8He, 6He+6He, and 5He+7He. The coupling to 5He+7He, which is neglected in usual binary-cluster models, plays an important role for a large reduction of kinetic energy and the formation of a pair of the low-lying 0+ states with a close energy spacing recently observed in experiment. The rotational bands are also discussed from the viewpoint of these two cluster pictures.

  3. Ab initio study of low-lying electronic states of SnCl2+.

    PubMed

    Lee, Edmond P F; Dyke, John M; Chow, Wan-ki; Mok, Daniel K W; Chau, Foo-tim

    2007-12-20

    Complete active space self-consistent field (CASSCF), multireference configuration interaction (MRCI), and restricted-spin coupled-cluster singles-doubles with perturbative triples [RCCSD(T)] calculations have been carried out on low-lying doublet and quartet states of SnCl2+, employing basis sets of up to aug-cc-pV5Z quality. Effects of core correlation and off-diagonal spin-orbit interaction on computed vertical ionization energies were investigated. The best theoretical estimate of the adiabatic ionization energy (including zero-point vibrational energy correction) to the X2A1 state of SnCl2+ is 10.093+/-0.010 eV. The first photoelectron band of SnCl2 has also been simulated by employing RCCSD(T)/aug-cc-pV5Z potential energy functions and including Duschinsky rotation and anharmonicity. PMID:18034464

  4. Low-lying states in 96Nb from the (t,α) reaction

    NASA Astrophysics Data System (ADS)

    Cloessner, Paul F.; Stöffl, Wolfgang; Sheline, Raymond K.; Lanier, Robert G.

    1984-02-01

    The nuclear structure of 96Nb has been studied with the (t,α) reaction at 17 MeV on an isotopically enriched target of 97Mo using a quadrupole-three-dipole spectrometer. Measured angular distributions were compared with distorted-wave Born approximation calculations to assign l transfer values. The results are combined with published data and shell model considerations to reassign the 3- state of the low-lying π(p12)1ν(d52)-1 configuration and to confirm the assignments of the spins and parities of the other levels observed. [NUCLEAR REACTIONS 97Mo(t,α)96Nb, Et=17 MeV, enriched target; measured Eα,σ(θ). DWBA analysis. 96Nb deduced levels, Jπ. Compared 96Nb and 92Nb using Pandya relation.

  5. Theoretical study of the low-lying excited states of ABCO, DABCO and homologous cage amines

    NASA Astrophysics Data System (ADS)

    Galasso, V.

    1997-02-01

    The electronic spectra of 1-azabicyclo[2.2.2]octane (ABCO), 1,4-diazabicyclo[2.2.2]octane (DABCO), and their [1.1.1] and [3.3.3] congeners have been studied at the ab initio level using the symmetry adapted cluster configuration interaction method. A comprehensive theoretical prediction of the discrete excitation spectra, up to the HOMO → 5s transition, is presented. All the low-lying singlet and triplet electronic states of these symmetric cage amines are found to have essentially Rydberg nature and originate from excitations out of the n-type molecular orbitals. The theoretical results correlate with the available spectroscopic data satisfactorily and provide quantitative support to a number of experimental assignments based on REMPI and MCD measurements.

  6. Regularities in low-lying states of atomic nuclei with random interactions

    NASA Astrophysics Data System (ADS)

    Fu, G. J.; Shen, J. J.; Zhao, Y. M.; Arima, A.

    2015-05-01

    In this paper we study low-lying states of atomic nuclei with random interactions, within the framework of the nuclear shell model. The distributions of R6 versus R4 (where RI≡EI1+/E21+ ), empirical proton-neutron interaction, and charge radius are investigated by using a two-body random ensemble. The Mallmann plot exhibits statistical correlations between R6 and R4. The proton-neutron interaction between the last proton and the last neutron in even-A nuclei is found to be stronger than that in odd-A nuclei, and that in N =Z nuclei is even stronger. Simple relations of nuclear charge radii for neighboring nuclei are found to survive remarkably for the random ensemble.

  7. Properties of the low-lying electronic states of phenanthrene: Exact PPP results

    SciTech Connect

    Chakrabarti, A.; Ramasesha, S.

    1996-10-05

    The authors report properties of the exact low-lying states of phenanthrene, its anion and dianion within the Pariser-Parr-Pople (PPP) model. The experimentally known singlet states of the neutral molecule are well reproduced by the model. The intensities for one and two photon absorption to various single states are also in good agreement with experiment. From the bond orders of these states, the authors predict the equilibrium geometries. The relaxation energies of these states, computed from charge-charge correlations and bond orders, are presented. The authors also present results of ring current calculations in the singlet ground state of phenanthrene. The authors have also reported energies, spin densities, bond orders, and relaxation energies of several triplet states and compared then with experiments as well as with other calculations, where available. The fine structure constants D and E, computed in the lowest triplet state, compare well with those obtained from experiments. These properties are also presented for the anions and the dianions. The PPP model in these cases predicts a low-energy (< 1 eV) dipole excitation. 31 refs., 4 figs., 9 tabs.

  8. Low-lying electronic states of LiF molecule with inner electrons correlation

    NASA Astrophysics Data System (ADS)

    Wan, Ming-jie; Huang, Duo-hui; Yang, Jun-sheng; Cao, Qi-long; Jin, Cheng-guo; Wang, Fan-hou

    2015-06-01

    The potential energy curves and dipole moments of the low-lying electronic states of LiF molecule are performed by using highly accurate multi-reference configuration interaction with Awcv5z basis sets. 1s, the inner shell of Li is considered as the closed orbit, which is used to characterise the spectroscopic properties of a manifold of singlet and triplet states. 16 electronic states correlate with two lowest dissociation channels Li(2S)+F(2P) and Li(2P)+F(2P) are investigated. Spectroscopic parameters of the ground state X1Σ+ have been evaluated and critically compared with the available experimental values and the other theoretical data. However, spectroscopic parameters of 13Π, 11Δ, 11Σ-, 11Π, 13Σ+, 23Σ+, 13Δ, 13Σ-, 23Π, 21Π, 33Π, 31Π and 33Σ+ states are studied for the first time. These 13 excited states have shallow potential wells, and the dispersion coefficients of these excited states are predicted. In additional, oscillator strengths of excited states at equilibrium distances are also predicted.

  9. A theoretical study on low-lying electronic states and spectroscopic properties of PH

    NASA Astrophysics Data System (ADS)

    Gao, Yufeng; Gao, Tao

    2014-01-01

    The low-lying electronic states (X3∑-, a1Δ, b1Σ+, A3Π, c1Π and 5∑-) of the PH species correlating with the first three dissociation channels have been investigated at the MRCI + Q/aug-cc-PV5Z level of theory. Accurate adiabatic potential energy curves and spectroscopic constants (Te, Re, ωeχe, ωe, Be, De) of these electronic states have been reported. Effect of the spin-orbit coupling on the A3Π and 5∑- states of the PH has been calculated, which lead to the spin-orbit-induced predissociation of the A3Π state. Electronic transition moment, Einstein coefficients and Franck-Condon factors for the A3Π - X3∑- system have been calculated. Dipole moment functions (μe) and radiative lifetime (τv‧) for the A3Π state has also been determined. The radiative lifetime for A3Π - X3∑- transition is computed and compared with the available data.

  10. Potential energy curves for the ground and low-lying excited states of CuAg

    SciTech Connect

    Alizadeh, Davood; Shayesteh, Alireza E-mail: ashayesteh@ut.ac.ir; Jamshidi, Zahra E-mail: ashayesteh@ut.ac.ir

    2014-10-21

    The ground and low-lying excited states of heteronuclear diatomic CuAg are examined by multi-reference configuration interaction (MRCI) method. Relativistic effects were treated and probed in two steps. Scalar terms were considered using the spin-free DKH Hamiltonian as a priori and spin-orbit coupling was calculated perturbatively via the spin-orbit terms of the Breit-Pauli Hamiltonian based on MRCI wavefunctions. Potential energy curves of the spin-free states and their corresponding Ω components correlating with the separated atom limits {sup 2}S(Cu) + {sup 2}S(Ag) and {sup 2}D(Cu) + {sup 2}S(Ag) are obtained. The results are in fine agreement with the experimental measurements and tentative conclusions for the ion-pair B0{sup +} state are confirmed by our theoretical calculations. Illustrative results are presented to reveal the relative importance and magnitude of the scalar and spin-orbit effects on the spectroscopic properties of this molecule. Time dependent density functional theory calculations, using the LDA, BLYP, B3LYP, and SAOP functionals have been carried out for CuAg and the accuracy of TD-DFT has been compared with ab initio results.

  11. The low-lying electronic states of pentacene and their roles in singlet fission.

    PubMed

    Zeng, Tao; Hoffmann, Roald; Ananth, Nandini

    2014-04-16

    We present a detailed study of pentacene monomer and dimer that serves to reconcile extant views of its singlet fission. We obtain the correct ordering of singlet excited-state energy levels in a pentacene molecule (E (S1) < E (D)) from multireference calculations with an appropriate active orbital space and dynamical correlation being incorporated. In order to understand the mechanism of singlet fission in pentacene, we use a well-developed diabatization scheme to characterize the six low-lying singlet states of a pentacene dimer that approximates the unit cell structure of crystalline pentacene. The local, single-excitonic diabats are not directly coupled with the important multiexcitonic state but rather mix through their mutual couplings with one of the charge-transfer configurations. We analyze the mixing of diabats as a function of monomer separation and pentacene rotation. By defining an oscillator strength measure of the coherent population of the multiexcitonic diabat, essential to singlet fission, we find this population can, in principle, be increased by small compression along a specific crystal direction. PMID:24697685

  12. Pauli blocking in the low-lying, low-spin states of {sup 141}Pr

    SciTech Connect

    Scheck, M.; Choudry, S. N.; Elhami, E.; McEllistrem, M. T.; Mukhopadhyay, S.; Orce, J. N.; Yates, S. W.

    2008-09-15

    The low-lying, low-spin levels of {sup 141}Pr were investigated using (n,n{sup '}{gamma}) techniques. Level energies, branching ratios, and tentative spin assignments for more than 100 states, linked by nearly 300 transitions, were obtained from two angular distributions (E{sub n}=2.0 and 3.0 MeV) and an excitation function measurement (E{sub n}=1.5-3.2 MeV). The application of the Doppler-shift attenuation method led to the determination of lifetimes. The obtained spectroscopic data provide insight into the wave functions of the states observed. A detailed analysis of the [2{sub 1}{sup +} x d{sub 5/2}] and [2{sub 1}{sup +} x g{sub 7/2}] multiplets provides the first quantitative evidence for Pauli blocking in a spherical odd-mass nucleus. The unpaired particle is used to probe the microscopic structure of the first 2{sup +} state of the adjacent core nuclei {sup 140}Ce and {sup 142}Nd.

  13. Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene

    PubMed Central

    Barborini, Matteo; Sorella, Sandro; Guidoni, Leonardo

    2014-01-01

    We present full structural optimizations of the ground state and of the low lying triplet state of the ethylene molecule by means of Quantum Monte Carlo methods. Using the efficient structural optimization method based on renormalization techniques and on adjoint differentiation algorithms recently proposed [Sorella, S.; Capriotti, L. J. Chem. Phys. 2010, 133, 234111], we present the variational convergence of both wave function parameters and atomic positions. All of the calculations were done using an accurate and compact wave function based on Pauling’s resonating valence bond representation: the Jastrow Antisymmetrized Geminal Power (JAGP). All structural and wave function parameters are optimized, including coefficients and exponents of the Gaussian primitives of the AGP and the Jastrow atomic orbitals. Bond lengths and bond angles are calculated with a statistical error of about 0.1% and are in good agreement with the available experimental data. The Variational and Diffusion Monte Carlo calculations estimate vertical and adiabatic excitation energies in the ranges 4.623(10)–4.688(5) eV and 3.001(5)–3.091(5) eV, respectively. The adiabatic gap, which is in line with other correlated quantum chemistry methods, is slightly higher than the value estimated by recent photodissociation experiments. Our results demonstrate how Quantum Monte Carlo calculations have become a promising and computationally affordable tool for the structural optimization of correlated molecular systems. PMID:24634617

  14. Theoretical calculation of low-lying states of NaAr and NaXe

    NASA Technical Reports Server (NTRS)

    Laskowski, B. C.; Langhoff, S. R.; Stallcop, J. R.

    1981-01-01

    Potential curves as well as dipole moments and linking transition moments are calculated for the ground X 2 Sigma + and low lying excited A 2 Pi, B 2 Sigma +, C 2 Sigma +, (4) 2 Sigma +, (2) 2 Pi and (1) 2 Delta states of NaAr and NaXe. Calculations are performed using a self-consistent field plus configuration-interaction procedure with the core electrons replaced by an ab initio effective core potential. The potential curves obtained are found to be considerably less repulsive than the semiempirical curves of Pascale and Vandeplanque (1974) and to agree well with existing experimental data, although the binding energies of those states having potential minima due to van der Waals interactions are underestimated. Emission bands are also calculated for the X 2 Sigma + - C 2 Sigma + excimer transitions of NaAr and NaXe using the calculated transition moments and potential curves, and shown to agree well with experiment on the short-wavelength side of the maximum.

  15. Structure and spectroscopic properties of low-lying states of the HOC(O)O radical.

    PubMed

    Linguerri, Roberto; Puzzarini, Cristina; Francisco, Joseph S

    2016-02-28

    The HOC(O)O radical is a product of the reaction of HOCO radicals with oxygen atoms. The present study provides theoretical prediction of critical spectroscopic features of this radical that should aid in its experimental characterization. Energies, structures, rotational constants, and harmonic frequencies are presented for the ground and two low-lying excited electronic states of HOC(O)O. The energies for the Ã(2)A(″)←X̃(2)A(') and B̃(2)A(')←X̃(2)A(') electronic transitions are reported. The band origin of the B̃←X̃ transition of HOC(O)O is predicted to occur in the near infrared region of the spectrum at around 1.5 eV and it is suggested to be the most promising one for observing this radical spectroscopically. The structural and spectroscopic similarities between HOC(O)O and the isoelectronic radical FC(O)O are discussed. The abundance of experimental data on the FC(O)O radical should guide the spectroscopic characterization of HOC(O)O and serve as a benchmark for the structural and spectroscopic parameters obtained from theory. PMID:26931701

  16. Low-Lying S-States of Two-Electron Systems

    NASA Astrophysics Data System (ADS)

    Khan, Md. Abdul

    2014-04-01

    The energies of the low-lying bound S-states of some two-electron systems (treating them as three-body systems) like negatively charged hydrogen, neutral helium, positively charged-lithium, beryllium, carbon, oxygen, neon, argon and negatively charged muonium and exotic positronium ions have been calculated employing hyperspherical harmonics expansion method. The matrix elements of two-body interactions involve Raynal-Revai coefficients which are particularly essential for the numerical solution of three-body Schrődinger equation when the two-body potentials are other from Coulomb or harmonic. The technique has been applied for to two-electron ions 1H- (Z = 1) to 40Ar16+ (Z = 18), negatively charged-muonium Mu- and exotic positronium ion Ps-(e + e - e -) considering purely Coulomb interaction. The available computer facility restricted reliable calculations up to 28 partial waves (i.e. K m = 28) and energies for higher K m have been obtained by applying an extrapolation scheme suggested by Schneider.

  17. Two-photon excitation of low-lying electronic quadrupole states in atomic clusters

    SciTech Connect

    Nesterenko, V. O.; Reinhard, P.-G.; Halfmann, T.; Pavlov, L. I.

    2006-02-15

    A simple scheme of population and detection of low-lying electronic quadrupole modes in free small deformed metal clusters is proposed. The scheme is analyzed in terms of the time-dependent local density approximation calculations. As a test case, the deformed cluster Na{sub 11}{sup +} is considered. Long-living quadrupole oscillations are generated via resonant two-photon (two-dipole) excitation and then detected through the appearance of satellites in the photoelectron spectra generated by a probe pulse. Femtosecond pump and probe pulses with intensities I=2x10{sup 10}-2x10{sup 11} W/cm{sup 2} and pulse duration T=200-500 fs are found to be optimal. The modes of interest are dominated by a single electron-hole pair and so their energies, being combined with the photoelectron data for hole states, allow us to gather full mean-field spectra of valence electrons near the Fermi energy. Besides, the scheme allows us to estimate the lifetime of electron-hole pairs and hence the relaxation time of electronic energy into ionic heat.

  18. Theoretical spectroscopic constants for the low-lying states of the oxides and sulfides of Mo and Tc

    NASA Technical Reports Server (NTRS)

    Langhoff, Stephen R.; Bauschlicher, Charles W., Jr.; Pettersson, Lars G. M.; Siegbahn, Per E. M.

    1989-01-01

    Spectroscopic results were determined for the ground and low-lying states of the oxides and sulfides of Mo and Tc, using the single-reference-based modified coupled pair functional method of Ahlrichs et al. (1985) and Chong et al. (1986) and the multireference-based state-averaged CASSCF/MRCI method. Spectroscopic constants, dipole moments, Mulliken populations, and radiative lifetimes were calculated for selected low-lying states of these molecular systems. The spectroscopy of the MoS and TcS molecules was found to be quite analogous to the corresponding oxides.

  19. Theoretical studies of the low-lying states of ScO, ScS, VO, and VS

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

    1986-01-01

    Bonding in the low-lying states of ScO, ScS, VO, and VS is theoretically studied. Excellent agreement is obtained with experimental spectroscopic constants for the low-lying states of ScO and VO. The results for VS and ScS show that the bonding in the oxides and sulfides is similar, but that the smaller electronegativity in S leads to a smaller ionic component in the bonding. The computed D0 of the sulfides are about 86 percent of the corresponding oxides, and the low-lying excited states are lower in the sulfides than in the corresponding oxides. The CPF method is shown to be an accurate and cost-effective method for obtaining reliable spectroscopic constants for these systems.

  20. Fourier Transform Emission Spectroscopy of the Low-Lying Electronic States of NbN

    NASA Astrophysics Data System (ADS)

    Ram, R. S.; Bernath, P. F.

    2000-06-01

    The high-resolution spectrum of NbN has been investigated in emission in the 3000-15 000 cm-1 region using a Fourier transform spectrometer. The bands were excited in a microwave discharge through a mixture of NbCl5 vapor, ∼5 mTorr of N2, and 3 Torr of He. Numerous bands observed in the near-infrared region have been classified into the following transitions: f1Φ-c1Γ, e1Π-a1Δ, C3Π0+-A3Σ-1, C3Π0--A3Σ-1, C3Π1-a1Δ, C3Π1-A3Σ-0, d1Σ+-A3Σ-0, and d1Σ+-b1Σ+. These observations are consistent with the energy level diagram provided by laser excitation and emission spectroscopy [Y. Azuma, G. Huang, M. P. J. Lyne, A. J. Merer, and V. I. Srdanov, J. Chem. Phys. 100, 4138-4155 (1993)]. The missing d1Σ+ state has been observed for the first time and its spectroscopic parameters are consistent with the theoretical predictions of S. R. Langhoff and W. Bauschlicher, Jr. [J. Mol. Spectrosc. 143, 169-179 (1990)]. Rotational analysis of a number of bands has been obtained and improved spectroscopic parameters have been extracted for the low-lying electronic states. The observation of several vibrational bands with v = 1 has enabled us to determine the vibrational intervals and equilibrium bond lengths for the A3Σ-0, a1Δ, b1Σ+, d1Σ+, and C3Π1 states.

  1. Taming the low-lying electronic states of FeH.

    PubMed

    DeYonker, Nathan J; Allen, Wesley D

    2012-12-21

    The low-lying electronic states (X (4)Δ, A (4)Π, a (6)Δ, b (6)Π) of the iron monohydride radical, which are especially troublesome for electronic structure theory, have been successfully described using a focal point analysis (FPA) approach that conjoined a correlation-consistent family of basis sets up to aug-cc-pwCV5Z-DK with high-order coupled cluster theory through hextuple (CCSDTQPH) excitations. Adiabatic excitation energies (T(0)) and spectroscopic constants (r(e), r(0), B(e), B(0), D(e), ω(e), v(0), α(e), ω(e)x(e)) were extrapolated to the valence complete basis set Douglas-Kroll (DK) aug-cc-pwCV∞Z-DK CCSDT level of theory, and additional treatments accounted for higher-order valence electron correlation, core correlation, spin-orbit coupling, and the diagonal Born-Oppenheimer correction. The purely ab initio FPA approach yields the following T(0) results (in eV) for the lowest spin-orbit components of each electronic state: 0 (X (4)Δ) < 0.132 (A (4)Π) < 0.190 (a (6)Δ) < 0.444 (b (6)Π). The computed anharmonic fundamental vibrational frequencies (v(0)) for the (4,6)Δ electronic states are within 3 cm(-1) of experiment and provide reliable predictions for the (4,6)Π states. With the cc-pVDZ basis set, even CCSDTQPH energies give an incorrect ground state of FeH, highlighting the importance of combining high-order electron correlation treatments with robust basis sets when studying transition-metal radicals. The FPA computations provide D(0) = 1.86 eV (42.9 kcal mol(-1)) for the 0 K dissociation energy of FeH and Δ(f)H(298) (∘) [FeH((g))] = 107.7 kcal mol(-1) for the enthalpy of formation at room temperature. Despite sizable multireference character in the quartet states, high-order single-reference coupled cluster computations improve the spectroscopic parameters over previous multireference theoretical studies; for example, the X (4)Δ → A (4)Π and a (6)Δ → b (6)Π transition energies are reproduced to 0

  2. The low-lying 2-sigma-minus states of OH

    NASA Technical Reports Server (NTRS)

    Van Dishoeck, E. F.; Langhoff, S. R.; Dalgarno, A.

    1983-01-01

    The configuration-interaction method is used to determine the electronic wave functions of the two lowest 2-sigma-minus states of OH using four different atomic orbital basis sets. Potential energy curves, transition moments, oscillator strengths, and photodissociation cross sections are obtained. Electronic transition dipole moments connecting the excited 1 2-sigma-minus and 2(D)2-sigma-minus states with each other and with the ground chi-2-pi state are presented as functions of internuclear distance. The theoretical absorption oscillator strengths for the D-2-sigma-minus(v prime = 0) from chi-2-pi(v double prime = 0) transition are in good agreement with the empirical value derived from astronomical measurement. The photodissociation cross sections for absorption from the v prime = 0, 1, and 2 levels of the ground state into the continuum of the 1 2-sigma-minus state are calculated, and the interstellar and cometary photodissociation rates are derived.

  3. Novel triaxial structure in low-lying states of neutron-rich nuclei around A ≈100

    NASA Astrophysics Data System (ADS)

    Xiang, J.; Yao, J. M.; Fu, Y.; Wang, Z. H.; Li, Z. P.; Long, W. H.

    2016-05-01

    Background: In recent years, the study of triaxiality in the low-lying states of atomic nuclei with transition character or shape coexistence has been of great interest. Previous studies indicate that the neutron-rich nuclei in the A ˜100 mass region with Z ˜40 ,N ˜60 serve as good grounds for examining the role of triaxiality in nuclear low-lying states. Purpose: The aim of this work is to provide a microscopic study of low-lying states for nuclei in the A ˜100 mass regions and to examine in detail the role of triaxiality in the shape-coexistence phenomena and the variation of shape with the isospin and spin values at the beyond mean-field level. Method: The starting point of our method is a set of relativistic mean-field plus BCS wave functions generated with a constraint on triaxial deformations (β ,γ ) . The excitation energies and electric multipole transition strengths of low-lying states are calculated by solving a five-dimensional collective Hamiltonian (5DCH) with parameters determined by the mean-field wave functions. Results: The low-lying states of Mo isotopes and of N =60 isotones in the A ˜100 mass region are calculated. The results indicate that triaxiality is essential to reproduce the data of excitation energies and electric quadrupole transition strengths in low-lying states and plays an important role in the shape evolution as a function of nucleon number. However, the decrease of nuclear collectivity with the increase of angular momentum in neutron-rich Mo isotopes has not been reproduced. Conclusions: The evolution of nuclear collectivity in the low-lying states of neutron-rich nuclei in the A ˜100 mass region as a function of nucleon number is governed by the novel triaxial structure. However, the mechanism that governs the variation of nuclear shape with spin in Mo isotopes remains unclear and deserves further investigation by taking into account the effects other than the collective motions.

  4. Low-lying excited states in armchair polyacene within Pariser-Parr-Pople model: a density matrix renormalization group study.

    PubMed

    Das, Mousumi

    2014-03-28

    We studied the nature of the ground state and low-lying excited states of armchair polyacene oligomers (Polyphenanthrene) within long-range Pariser-Parr-Pople model Hamiltonian with up to 14 monomers using symmetrized density matrix renormalization group technique. The ground state of all armchair polyacenes studied is found to be singlet. The results show that lowest singlet dipole allowed excited state has higher energy for armchair polyacenes as compared to linear fused polyacenes. Moreover, unlike linear fused polyacenes, the lowest singlet excited state of these oligomers is always found to lie below the lowest dipole forbidden two-photon state indicating that these armchair polyacene oligomers strongly fluoresce. The calculations of low-lying excitations on singly and triply electron doped armchair polyacene oligomers show a low energy band with strong transition dipole moment that coupled to charge conductivity. This implies armchair polyacene posses novel field-effect transistor properties. PMID:24697451

  5. Low-lying excited states in armchair polyacene within Pariser-Parr-Pople model: A density matrix renormalization group study

    SciTech Connect

    Das, Mousumi

    2014-03-28

    We studied the nature of the ground state and low-lying excited states of armchair polyacene oligomers (Polyphenanthrene) within long-range Pariser-Parr-Pople model Hamiltonian with up to 14 monomers using symmetrized density matrix renormalization group technique. The ground state of all armchair polyacenes studied is found to be singlet. The results show that lowest singlet dipole allowed excited state has higher energy for armchair polyacenes as compared to linear fused polyacenes. Moreover, unlike linear fused polyacenes, the lowest singlet excited state of these oligomers is always found to lie below the lowest dipole forbidden two-photon state indicating that these armchair polyacene oligomers strongly fluoresce. The calculations of low-lying excitations on singly and triply electron doped armchair polyacene oligomers show a low energy band with strong transition dipole moment that coupled to charge conductivity. This implies armchair polyacene posses novel field-effect transistor properties.

  6. Ab initio calculations of forbidden transition amplitudes and lifetimes of the low-lying states in V{sup 4+}

    SciTech Connect

    Dixit, Gopal; Majumder, Sonjoy; Sahoo, Bijaya K.; Chaudhuri, Rajat K.

    2007-10-15

    We report electric quadrupole (E2) and magnetic dipole (M1) transition amplitudes of the first few low-lying states of quadruply ionized vanadium (V{sup 4+}), which are important in various experimental applications and astrophysics. To our knowledge, most of these presented results are determined for the first time in the literature. A relativistic multireference Fock-space coupled-cluster theory with single (S), double (D), and partial triple (T) excitations is employed to compute the forbidden transition probabilities and lifetimes of the low-lying states in V{sup 4+}. Estimations of different correlation effects arising through the above formalism have been highlighted by investigating core and valence electron excitations. A long lifetime is found for the first excited 3d {sup 2}D{sub 5/2} state, which suggests that V{sup 4+} may be one of the useful candidates for many important studies.

  7. On the low-lying states of WO - A comparison with CrO and MoO

    NASA Technical Reports Server (NTRS)

    Nelin, C. J.; Bauschlicher, C. W., Jr.

    1985-01-01

    The four low-lying states of WO were investigated and compared with similar states of CrO and MoO. For all these systems the ground state is 5 Pi, but the ordering of the upper states is different between WO and either CrO or MoO. The difference in the state ordering arises in part from the fact that in WO all of the states are formed from W(+) in a d4S1 configuration, whereas in both CrO and MoO some states are formed from the d5 configuration and others from the d4S1 configuration.

  8. Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides

    NASA Technical Reports Server (NTRS)

    Langhoff, Stephen R.; Pettersson, Lars G. M.; Bauschlicher, Charles W., Jr.; Partridge, Harry

    1987-01-01

    A systematic analysis of the low-lying states of all of the second-row transition metal (TM) hydrides except CdH is reported. The calculations included the dominant relativistic contributions through the use of the relativistic effective core potentials of Hay and Wadt (1985). Electron correlation was incorporated, using single-plus-double configuration interaction, the coupled pair functional (CPF) formalism of Ahlrichs et al. (1985), and the Chong and Langhoff (1986) modified version of the CPF method. The spectroscopic parameters D(e), r(e), and mu(e) determined for the low-lying states are compared with the available experimental data and previous theoretical results. In contrast to the first-row TM hydrides studied earlier (Chong et al., 1986), the spectroscopic constants for the second-row TM hydrides were found to be much less sensitive to the level of correlation treatment.

  9. Electron-impact excitation of the low-lying electronic states of HCN

    NASA Technical Reports Server (NTRS)

    Chutjian, A.; Tanaka, H.; Srivastava, S. K.; Wicke, B. G.

    1977-01-01

    The first study of the low-energy electron-impact excitation of low-lying electronic transitions in the HCN molecule is reported. Measurements were made at incident electron energies of 11.6 and 21.6 eV in the energy-loss range of 3-10 eV, and at scattering angles of 20-130 deg. Inelastic scattering spectra were placed on the absolute cross-section scale by determining first the ratio of inelastic-to-elastic scattering cross sections, and then separately measuring the absolute elastic scattering cross section. Several new electronic transitions are observed which are intrinsically overlapped in the molecule itself. Assignments of these electronic transitions are suggested. These assignments are based on present spectroscopic and cross-sections measurements, high-energy electron scattering spectra, optical absorption spectra, and ab initio molecular orbital calculations.

  10. Ab initio study of the low lying electronic states of ZnF and ZnF-.

    PubMed

    Hayashi, Shinsuke; Léonard, Céline; Chambaud, Gilberte

    2008-07-28

    Highly correlated ab initio calculations have been performed for an accurate determination of the electronic structure and of the spectroscopy of the low lying electronic states of the ZnF system. Using effective core pseudopotentials and aug-cc-pVQZ basis sets for both atoms, the potential curves, the dipole moment functions, and the transition dipole moments between relevant electronic states have been calculated at the multireference-configuration-interaction level. The spectroscopic constants calculated for the X(2)Sigma(+) ground state are in good agreement with the most recent theoretical and experimental values. It is shown that, besides the X(2)Sigma(+) ground state, the B(2)Sigma(+), the C(2)Pi, and the D(2)Sigma(+) states are bound. The A(2)Pi state, which has been mentioned in previous works, is not bound but its potential presents a shoulder in the Franck-Condon region of the X(2)Sigma(+) ground state. All of the low lying quartet states are found to be repulsive. The absorption transitions from the v=0 level of the X(2)Sigma(+) ground state toward the three bound states have been evaluated and the spectra are presented. The potential energy of the ZnF(-) molecular anion has been determined in the vicinity of its equilibrium geometry and the electronic affinity of ZnF (EA=1.843 eV with the zero energy point correction) has been calculated in agreement with the photoelectron spectroscopy experiments. PMID:18681652

  11. Electronic structure of vanadium and chromium carbide cations, VC+ and CrC+. Ground and low-lying states

    NASA Astrophysics Data System (ADS)

    Kerkines, Ioannis S. K.; Mavridis, Aristides

    2004-01-01

    The ground and low-lying states of the monopositive vanadium and chromium carbides, VC+ and CrC+ have been studied by multireference methods and quantitative basis sets. Potential energy curves for 17 (VC+) and 19 (CrC+) states have been fully calculated. A variety of binding modes is revealed in the low-lying spectrum of the two molecular cations, often accompanied with an electronic charge transfer from the metal cation towards carbon. Two states compete for the ground state identity in both systems. One state comprises two π and ½σ bonds (similarly to ScC+ and TiC+), while the other state forms a genuine triple bond. After a rather intricate analysis including core electron effects, scalar relativity and curve shifts, the formal ground states of VC+ and CrC+ are found to be of 3Δ and 2Δ symmetry, with estimated energy differences from the competing 1Σ+ and 4Σ- states of 1-3 and 3-7 kcal/mol, respectively. At the highest level of theory including core/valence correlation and one-electron relativistic effects, the calculated ground-state binding energies are in satisfactory agreement with available experimental values.

  12. An investigation into low-lying electronic states of HCS{sub 2} via threshold photoelectron imaging

    SciTech Connect

    Qin, Zhengbo; Cong, Ran; Liu, Zhiling; Xie, Hua; Tang, Zichao E-mail: fanhj@dicp.ac.cn; Fan, Hongjun E-mail: fanhj@dicp.ac.cn

    2014-06-07

    Low-energy photoelectron imaging spectra of HCS{sub 2}{sup −} are reported for the first time. Vibrationally resolved photodetachment transitions from the ground state of HCS{sub 2}{sup −} to the ground state and low-lying excited states of HCS{sub 2} are observed. Combined with the ab intio calculations and Franck-Condon simulations, well-resolved vibrational spectra demonstrate definitive evidence for the resolution of the ground-state and excited states of HCS{sub 2} radical in the gaseous phase. The ground state and two low-lying excited states of HCS{sub 2} radical are assigned as {sup 2}B{sub 2}, {sup 2}A{sub 2}, and {sup 2}A{sub 1} states, respectively. The adiabatic electron affinity is determined to be 2.910 ± 0.007 eV. And the term energies of the excited states, T{sub 0} = 0.451 ± 0.009 eV and 0.553 ± 0.009 eV, are directly measured from the experimental data, respectively. Angular filtering photoelectron spectra are carried out to assist in the spectral band assignment.

  13. Primary transitions between the yrast superdeformed band and low-lying normal deformed states in {sup 194}Pb

    SciTech Connect

    Hauschild, K.; Bernstein, L.A.; Becker, J.A.

    1996-12-31

    The observation of one-step `primary` gamma-ray transitions directly linking the superdeformed (SD) states to the normal deformed (ND) low-lying states of known excitation energies (E{sub x}), spins and parities (J{sup {pi}}) is crucial to determining the E{sub x} and J{sup {pi}} of the SD states. With this knowledge one can begin to address some of the outstanding problems associated with SD nuclei, such as the identical band issue, and one can also place more stringent restrictions on theoretical calculations which predict SD states and their properties. Brinkman, et al., used the early implementation of the GAMMASPHERE spectrometer array (32 detectors) and proposed a single, candidate {gamma} ray linking the {sup 194}Pb yrast SD band to the low-lying ND states in {sup 194}Pb. Using 55 detectors in the GAMMASPHERE array Khoo, et al., observed multiple links between the yrast SD band in {sup 194}Hg and the low-lying level scheme and conclusively determined E{sub x} and J of the yrast SD states. Here the authors report on an experiment in which Gammasphere with 88 detectors was used and the E{sub x} and J{sup {pi}} values of the yrast SD states in {sup 194}Pb were uniquely determined. Twelve one-step linking transitions between the yrast SD band and low-lying states in {sup 194}Pb have been identified, including the transition proposed by Brinkman. These transitions have been placed in the level scheme of {sup 194}Pb using coincidence relationships and agreements between the energies of the primary transitions and the energy differences in level spacings. Furthermore, measurements of angular asymmetries have yielded the multipolarities of the primaries which have allowed J{sup {pi}} assignments of the {sup 194}Pb SD states to be unambiguously determined for the first time without a priori assumptions about the character of SD bands. A study performed in parallel to this work using the EUROGAM-II array reports similar, but somewhat less extensive, results.

  14. Algebraic approach to the structure of the low-lying states in A ≈100 Ru isotopes

    NASA Astrophysics Data System (ADS)

    Kisyov, S.; Bucurescu, D.; Jolie, J.; Lalkovski, S.

    2016-04-01

    The structure of the low-lying states in the odd- and even-mass A ≈100 Ru isotopes is studied in the framework of two algebraic models. The even-mass Ru nuclei are first described within the interacting boson model 1 (IBM-1). The output of these calculations was then used to calculate the odd-A isotopes within the interacting boson-fermion model 1 (IBFM-1), where a coupling of the odd neutron to the even-even core is considered. The level energies and transition probabilities calculated in the present work are tested against the experimental data. One-nucleon transfer spectroscopic factors as well as electromagnetic moments were also calculated for the odd-A Ru and compared to the experimental values. The transitional character of the isotopes is studied. Most of the low-lying positive-parity states in the odd-A Ru nuclei below 2 MeV are interpreted on the basis of ν d5 /2 and ν g7 /2 configurations. The role of the ν s1 /2 orbital in the nuclear structure of the odd-mass Ru nuclei at low energies is also studied. The negative-parity states are interpreted as ν h11 /2 excitations coupled to the core. The evolution of the IBM-1 and IBFM-1 parameters is discussed.

  15. Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X = F and Cl

    DOE PAGESBeta

    Bross, David H.; Peterson, Kirk A.

    2015-11-13

    Spectroscopic constants (Te, re, B0, ωe, ωexe) have been calculated for the low-lying electronic states of UF, UF+, UCl, and UCl+ using complete active space 2nd-order perturbation theory (CASPT2), with a series of correlation consistent basis sets. The latter included those based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DK) Hamiltonians for the U atom. Spin orbit effects were included a posteri using the state interacting method using both PP and Breit Pauli (BP) operators, as well as from exact two-component (X2C) methods for U+ and UF+. Complete basis set (CBS) limits were obtained by extrapolation where possible and themore » PP and BP calculations were compared at their respective CBS limits. The PP-based method was shown to be reliable in calculating spectroscopic constants, in particular when using the state interacting method with CASPT2 energies (SO-CASPT2). The two component calculations were limited by computational resources and could not include electron correlation from the nominally closed shell 6s and 6p orbitals of U. UF and UCl were both calculated to have Ω=9/2 ground states. The first excited state of UCl was calculated to be an Ω=7/2 state at 78 cm-1 as opposed to the same state at 435 cm-1 in UF, and the other low-lying states of UCl showed a similar compression relative to UF. Likewise UF+ and UCl+ both have Ω=4 ground states and the manifold of low-lying excited Ω = 3, 2, 1, 0 states were energetically closer together in UCl+ than in UF+, ranging up to 776 cm-1 in UF+ and only 438 cm-1 in UCl+. As in previous research, the final PP-based SO-CASPT2 results for UF+ and UF agree well with experiment, and are expected to be predictive for UCl and UCl+, which are reported here for the first time.« less

  16. Theoretical spectroscopy study of the low-lying electronic states of UX and UX{sup +}, X = F and Cl

    SciTech Connect

    Bross, David H.; Peterson, Kirk A.

    2015-11-14

    Spectroscopic constants (T{sub e}, r{sub e}, B{sub 0}, ω{sub e}, and ω{sub e}x{sub e}) have been calculated for the low-lying electronic states of UF, UF{sup +}, UCl, and UCl{sup +} using complete active space 2nd-order perturbation theory (CASPT2), with a series of correlation consistent basis sets. The latter included those based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess Hamiltonians for the U atom. Spin orbit (SO) effects were included a posteriori using the state interacting method using both PP and Breit Pauli (BP) operators, as well as from exact two-component methods for U{sup +} and UF{sup +}. Complete basis set (CBS) limits were obtained by extrapolation where possible and the PP and BP calculations were compared at their respective CBS limits. The PP-based method was shown to be reliable in calculating spectroscopic constants, in particular when using the state interacting method with CASPT2 energies (SO-CASPT2). The two component calculations were limited by computational resources and could not include electron correlation from the nominally closed shell 6s and 6p orbitals of U. UF and UCl were both calculated to have Ω = 9/2 ground states. The first excited state of UCl was calculated to be an Ω = 7/2 state at 78 cm{sup −1} as opposed to the same state at 435 cm{sup −1} in UF, and the other low-lying states of UCl showed a similar compression relative to UF. Likewise, UF{sup +} and UCl{sup +} both have Ω = 4 ground states and the manifold of low-lying excited Ω = 3, 2, 1, 0 states was energetically closer together in UCl{sup +} than in UF{sup +}, ranging up to 776 cm{sup −1} in UF{sup +} and only 438 cm{sup −1} in UCl{sup +}. As in previous studies, the final PP-based SO-CASPT2 results for UF{sup +} and UF agree well with experiment and are expected to be predictive for UCl and UCl{sup +}, which are reported here for the first time.

  17. Electronic structure and rovibrational calculation of the low-lying states of the RbYb molecule

    NASA Astrophysics Data System (ADS)

    Tohme, S. N.; Korek, M.

    2013-01-01

    Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction (MRCI) calculations is used to investigate the potential energy curves of the low-lying 29 electronic states in the representation 2s+1Λ(+/-) of the RbYb molecule (single and double excitations with Davidson corrections). The harmonic frequency ωe, the internuclear distance Re and the electronic energy with respect to the ground state Te have been calculated. The eigenvalues Ev, the rotational constant Bv, and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. The comparison between the values of the present work and those available in the literature for several states shows a very good agreement. Twenty-six new states have been studied here for the first time.

  18. Structure of 10He low-lying states uncovered by correlations.

    PubMed

    Sidorchuk, S I; Bezbakh, A A; Chudoba, V; Egorova, I A; Fomichev, A S; Golovkov, M S; Gorshkov, A V; Gorshkov, V A; Grigorenko, L V; Jalůvková, P; Kaminski, G; Krupko, S A; Kuzmin, E A; Nikolskii, E Yu; Oganessian, Yu Ts; Parfenova, Yu L; Sharov, P G; Slepnev, R S; Stepantsov, S V; Ter-Akopian, G M; Wolski, R; Yukhimchuk, A A; Filchagin, S V; Kirdyashkin, A A; Maksimkin, I P; Vikhlyantsev, O P

    2012-05-18

    The 0+ ground state of the 10He nucleus produced in the 3H(8He,p)10He reaction was found at about 2.1±0.2  MeV (Γ∼2  MeV) above the three-body ^{8}He+n+n breakup threshold. Angular correlations observed for ^{10}He decay products show prominent interference patterns allowing us to draw conclusions about the structure of low-energy excited states. We interpret the observed correlations as a coherent superposition of a broad 1- state having a maximum at energy 4-6 MeV and a 2+ state above 6 MeV, setting both on top of the 0+ state "tail." This anomalous level ordering indicates that the breakdown of the N=8 shell known in 12Be thus extends also to the ^{10}He system. PMID:23003144

  19. Extensive theoretical studies on the low-lying electronic states of BBr+

    NASA Astrophysics Data System (ADS)

    Niu, Xianghong; Shu, Huabing; Zhu, Zunlue; Chen, Qian

    2016-04-01

    The potential energy curves (PECs) of two lowest dissociation channels of BBr+ have been thoroughly investigated using the internally contracted multireference configuration interaction method with Davidson correction and relativistic correction. All PECs are extrapolated to complete basis set limit. Several quasibound excited states caused by avoided crossings are found. Based on the PECs, the spectroscopic parameters of bound and quasibound states are obtained. The transition dipole moments and radiative lifetimes are predicted for all possible transitions. Finally, the spin-orbit coupling matrix elements are computed using the states interaction approach with the full Breit-Pauli Hamiltonian to analyze the interactions in PECs crossing regions. We propose that the 22Σ+-X2Σ+ and 22Π-X2Σ+ transitions which cannot be observed in experiments are attributed to the intricate couplings among 12Π, 22Π, 22Σ+, 14Σ+, 14Δ, 14Σ-, 12Δ and 12Σ- states.

  20. The Low-Lying States of AlCu and AlAg

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry

    1994-01-01

    The singlet and triplet states of AlCu and AlAg below about 32 000/cm are studied using the internally contracted multireference configuration-interaction method. A more elaborate study of the X(sup 1)Sum(sup +) ground state of AlCu is undertaken using extended Gaussian basis sets, including the effect of inner-shell correlation and including a perturbational estimate of relativistic effects. Our best estimate of the spectroscopic constants (r(sub 0), DeltaG(sub 1/2), and D(sub 0)) for the X(sup 1)Sum(sup+) state with the experimental values in parentheses are: 4.416(4.420) a(sub 0), 295 (294) /cm, and 2.318 (2.315) eV. The calculations definitively assign the upper state in the observed transition at 14 892/cm to the lowest (sup 1)Prod state. The calculated spectroscopic constants and radiative lifetime for the (sup 1)Prod state are in good agreement with experiment. The calculations support the tentative assignments of Behm et al. for three band systems observed in the visible region between 25 000 and 28 000 / cm. However, the computed spectroscopic constants are in very poor agreement with those deduced from an analysis of the spectra. Analogous theoretical results for AlAg suggest that the (2)(sup 3)Prod, (3)(sup 3)Prod, and (3)(sup 1)Sum(sup +) states account for the bands observed, but not assigned, by Duncan and co-workers.

  1. Structure of low-lying states in 140Sm studied by Coulomb excitation

    NASA Astrophysics Data System (ADS)

    Klintefjord, M.; Hadyńska-KlÈ©k, K.; Görgen, A.; Bauer, C.; Bello Garrote, F. L.; Bönig, S.; Bounthong, B.; Damyanova, A.; Delaroche, J.-P.; Fedosseev, V.; Fink, D. A.; Giacoppo, F.; Girod, M.; Hoff, P.; Imai, N.; Korten, W.; Larsen, A.-C.; Libert, J.; Lutter, R.; Marsh, B. A.; Molkanov, P. L.; Naïdja, H.; Napiorkowski, P.; Nowacki, F.; Pakarinen, J.; Rapisarda, E.; Reiter, P.; Renstrøm, T.; Rothe, S.; Seliverstov, M. D.; Siebeck, B.; Siem, S.; Srebrny, J.; Stora, T.; Thöle, P.; Tornyi, T. G.; Tveten, G. M.; Van Duppen, P.; Vermeulen, M. J.; Voulot, D.; Warr, N.; Wenander, F.; De Witte, H.; Zielińska, M.

    2016-05-01

    The electromagnetic structure of 140Sm was studied in a low-energy Coulomb excitation experiment with a radioactive ion beam from the REX-ISOLDE facility at CERN. The 2+ and 4+ states of the ground-state band and a second 2+ state were populated by multistep excitation. The analysis of the differential Coulomb excitation cross sections yielded reduced transition probabilities between all observed states and the spectroscopic quadrupole moment for the 21+ state. The experimental results are compared to large-scale shell model calculations and beyond-mean-field calculations based on the Gogny D1S interaction with a five-dimensional collective Hamiltonian formalism. Simpler geometric and algebraic models are also employed to interpret the experimental data. The results indicate that 140Sm shows considerable γ softness, but in contrast to earlier speculation no signs of shape coexistence at low excitation energy. This work sheds more light on the onset of deformation and collectivity in this mass region.

  2. A study of the low-lying states of CaAr + and CaKr +

    NASA Astrophysics Data System (ADS)

    Heinemann, Christoph; Koch, Wolfram; Partridge, Harry

    1998-04-01

    The spectroscopic constants of the ground 2Σ + states of CaAr + and CaKr + are determined using high quality ab initio methods. The computed binding energies are 789 and 1252 cm -1, respectively, in good agreement with the experimental determination of Pullins, Scurlock, Reddic and Duncan (J. Chem. Phys. 104 (1996) 7518). The much smaller CaKr + binding energy determined by Buthelezi, Bellert, Lewis and Brucat (Chem. Phys. Lett. 246 (1995) 145) is shown to be due to deficiencies in the method used to approximate the binding energy of the excited state.

  3. MRCI calculations of the low-lying electronic states of CuC

    NASA Astrophysics Data System (ADS)

    Liu, C.; Zhang, S. D.

    2015-06-01

    The four electronic states (2Σ-, 2Π, 4Σ-, and 4Π) of CuC corresponding to the lowest dissociation limits Cu(2 S g ) + C(3 P g ) are calculated by using multi-reference configuration interaction method with Davidson correction (MRCI + Q) approach in combination with the effective core potentials (ECPs) basis sets LANLTZ for the Cu atom and 6-311+g( d) basis sets for the C atom. The calculation covers the internuclear distance ranging from 0.04 to 0.54 nm, and the equilibrium bond length R e and the vertical excited energy T e are determined directly. The potential energy curves (PECs) show that the lowest two states are the 4Σ- and 2Π, and 4Σ- is the ground state where the 2Π state is higher than 4Σ- about 0.28 eV. With the potentials, all of the vibrational levels and rotational constants are predicted by numerically solving the radial Schröbinger equation of nuclear motion. Then the spectroscopic data of ωe, ωe x e, B e, and αe are obtained after data fitting which are compared with theoretical results currently available.

  4. Theoretical study of the low-lying bound states of O2

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1991-01-01

    It is demonstrated that a complete-active-space self-consistent-field (CASSCF) (2p)/MRCI + Q (multireference configuration interaction with a Davidson correction) description in a (13s8p6d 4f2g)/((5s4p3d 2f1g) atomic natural orbits (ANO) basis set supplemented with diffuse functions provides a quantitative description of the six lowest states of O2. The calculated potentials are within 0.05 eV (1.2 kilocal/mol) of accurate experimental results. The importance of substantially expanding the primitive basis set has been investigated, and it is demonstrated that such expansions yield insignificant improvement in the spectroscopic constants. Potential energy curves have also been reported for the weakly bound states of O2. The 5Pi(g) state is estimated to have a D(e) of 0.16 +/- 0.03 eV. The upper bound of D(e) is found to be sufficiently large that the importance of this state as a precursor for the formation of O2 (b 1Sigma(t)(+)) and O(1S) should be reconsidered.

  5. Probing ground and low-lying excited states for HIO2 isomers

    NASA Astrophysics Data System (ADS)

    de Souza, Gabriel L. C.; Brown, Alex

    2014-12-01

    We present a computational study on HIO2 molecules. Ground state properties such as equilibrium structures, relative energetics, vibrational frequencies, and infrared intensities were obtained for all the isomers at the coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)) level of theory with the aug-cc-pVTZ-PP basis set and ECP-28-PP effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. The HOIO structure is confirmed as the lowest energy isomer. The relative energies are shown to be HOIO < HOOI < HI(O)O. The HO(O)I isomer is only stable at the density functional theory (DFT) level of theory. The transition states determined show interconversion of the isomers is possible. In order to facilitate future experimental identification, vibrational frequencies are also determined for all corresponding deuterated species. Vertical excitation energies for the three lowest-lying singlet and triplet excited states were determined using the configuration interaction singles, time-dependent density functional theory (TD-DFT)/B3LYP, TD-DFT/G96PW91, and equation of motion-CCSD approaches with the LANL2DZ basis set plus effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. It is shown that HOIO and HOOI isomers have excited states accessible at solar wavelengths (<4.0 eV) but these states have very small oscillator strengths (<2 × 10-3).

  6. Probing ground and low-lying excited states for HIO2 isomers.

    PubMed

    de Souza, Gabriel L C; Brown, Alex

    2014-12-21

    We present a computational study on HIO2 molecules. Ground state properties such as equilibrium structures, relative energetics, vibrational frequencies, and infrared intensities were obtained for all the isomers at the coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)) level of theory with the aug-cc-pVTZ-PP basis set and ECP-28-PP effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. The HOIO structure is confirmed as the lowest energy isomer. The relative energies are shown to be HOIO < HOOI < HI(O)O. The HO(O)I isomer is only stable at the density functional theory (DFT) level of theory. The transition states determined show interconversion of the isomers is possible. In order to facilitate future experimental identification, vibrational frequencies are also determined for all corresponding deuterated species. Vertical excitation energies for the three lowest-lying singlet and triplet excited states were determined using the configuration interaction singles, time-dependent density functional theory (TD-DFT)/B3LYP, TD-DFT/G96PW91, and equation of motion-CCSD approaches with the LANL2DZ basis set plus effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. It is shown that HOIO and HOOI isomers have excited states accessible at solar wavelengths (<4.0 eV) but these states have very small oscillator strengths (<2 × 10(-3)). PMID:25527931

  7. Probing ground and low-lying excited states for HIO{sub 2} isomers

    SciTech Connect

    Souza, Gabriel L. C. de; Brown, Alex

    2014-12-21

    We present a computational study on HIO{sub 2} molecules. Ground state properties such as equilibrium structures, relative energetics, vibrational frequencies, and infrared intensities were obtained for all the isomers at the coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)) level of theory with the aug-cc-pVTZ-PP basis set and ECP-28-PP effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. The HOIO structure is confirmed as the lowest energy isomer. The relative energies are shown to be HOIO < HOOI < HI(O)O. The HO(O)I isomer is only stable at the density functional theory (DFT) level of theory. The transition states determined show interconversion of the isomers is possible. In order to facilitate future experimental identification, vibrational frequencies are also determined for all corresponding deuterated species. Vertical excitation energies for the three lowest-lying singlet and triplet excited states were determined using the configuration interaction singles, time-dependent density functional theory (TD-DFT)/B3LYP, TD-DFT/G96PW91, and equation of motion-CCSD approaches with the LANL2DZ basis set plus effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. It is shown that HOIO and HOOI isomers have excited states accessible at solar wavelengths (<4.0 eV) but these states have very small oscillator strengths (<2 × 10{sup −3})

  8. Low-lying excited states in the neutron-deficient isotopes 163Os and 165Os

    NASA Astrophysics Data System (ADS)

    Drummond, M. C.; Joss, D. T.; Page, R. D.; Simpson, J.; O'Donnell, D.; Andgren, K.; Bianco, L.; Cederwall, B.; Darby, I. G.; Eeckhaudt, S.; Gomez-Hornillos, M. B.; Grahn, T.; Greenlees, P. T.; Hadinia, B.; Jones, P. M.; Julin, R.; Juutinen, S.; Ketelhut, S.; Leppänen, A.-P.; Leino, M.; Nyman, M.; Pakarinen, J.; Rahkila, P.; Sandzelius, M.; Sapple, P. J.; Sarén, J.; Saygi, B.; Scholey, C.; Sorri, J.; Thomson, J.; Uusitalo, J.; Venhart, M.

    2013-05-01

    Excited states in the neutron-deficient isotopes 163Os and 165Os were identified using the JUROGAM and GREAT spectrometers in conjunction with the RITU gas-filled separator. The 163Os and 165Os nuclei were populated via the 106Cd(60Ni,3n) and 92Mo(78Kr,2p3n) reactions at bombarding energies of 270 MeV and 357 MeV, respectively. Gamma-ray emissions from these nuclei have been established unambiguously using the recoil-decay tagging technique and a coincidence analysis has allowed level schemes to be established. These results suggest that the yrast states are based upon negative-parity configurations originating from the νf7/2 and νh9/2 orbitals.

  9. Spectroscopic and theoretical studies of the low-lying states of BaO{sup +}

    SciTech Connect

    Bartlett, Joshua H.; VanGundy, Robert A.; Heaven, Michael C.

    2015-07-28

    The BaO{sup +} cation is of interest from the perspectives of electronic structure and the potential for cooling to ultra-cold temperatures. Spectroscopic data for the ion have been obtained using a two-color photoionization technique. The ionization energy for BaO was found to be 6.8123(3) eV. The ground state of BaO{sup +} was identified as X{sup 2}Σ{sup +}, and both vibrational and rotational constants were determined. Vibrationally resolved spectra were recorded for A{sup 2}Π, the first electronically excited state. These data yielded the term energy, vibrational frequency, and the spin-orbit interaction constant. Relativistic electronic structure calculations were carried out using multi-reference configuration interaction (MRCI), coupled cluster and density functional theory methods. Transition moments for the pure vibrational and A{sup 2}Π-X{sup 2}Σ{sup +} transitions were predicted using the MRCI method.

  10. Electron-impact excitation of the low-lying electronic states of formaldehyde

    NASA Technical Reports Server (NTRS)

    Chutjian, A.

    1974-01-01

    Electron-impact excitation has been observed at incident electron energies of 10.1 and 20.1 eV to the first five excited electronic states of formaldehyde lying at and below the 1B2 state at 7.10 eV. These excitations include two new transitions in the energy-loss range 5.6-6.2 eV and 6.7-7.0 eV which have been detected for the first time, either through electron-impact excitation or photon absorption. The differential cross sections of these new excitations are given at scattering angles between 15 and 135 deg. These cross-section ratios peak at large scattering angles - a characteristic of triplet - singlet excitations. The design and performance of the electron-impact spectrometer used in the above observations is outlined and discussed.

  11. Mechanisms of deactivation of the low-lying electronic states of 2,2 prime -bipyridine

    SciTech Connect

    Castellucci, E.; Angeloni, L. ); Marconi, G.; Venuti, E. ); Baraldi, I. )

    1990-03-08

    The photophysical properties of 2,2{prime}-bipyridine have been investigated in different solvents by means of lifetime measurements on the picosecond scale, quantum yield temperature dependence, and CS-INDO CI calculations. Both experimental and theoretical results indicate that in inert solvents the very low fluorescence quantum yield of this molecule is due to a very effective intersystem crossing to a local triplet state. The picture emerging from these data helps to gain insight into the elusive photophysical behavior of this compound.

  12. Electron impact excitation and assignment of the low-lying electronic states of CO2

    NASA Technical Reports Server (NTRS)

    Hall, R. I.; Trajmar, S.

    1973-01-01

    Electron scattering spectra of CO2 are reported in the 7 to 10 eV energy-loss range, at energies of 0.2, 0.35, 0.6, 0.7, and 7.0 eV above threshold, and at a scattering angle of 90 deg. Several new distinct overlapping continua with weak, diffuse bands superimposed are observed to lie in this energy-loss range. The experimental spectra are discussed in the light of recent ab initio configuration-interaction calculations of the vertical transition energies of CO2. The experimental spectra are shown to be consistent with the excitation states of CO2.

  13. Robust correlations between quadrupole moments of low-lying 2+ states within random-interaction ensembles

    NASA Astrophysics Data System (ADS)

    Lei, Y.

    2016-02-01

    In random-interaction ensembles, three proportional correlations between quadrupole moments of the first two Iπ=2+ states robustly emerge, including Q (21+) =±Q (22+) correlations previously remarked by a realistic nuclear survey, and the Q (22+) =-3/7 Q (21+) correlation, which is only observed in the s d -boson space. These correlations can be microscopically characterized by the rotational SU(3) symmetry and quadrupole vibrational U(5) limit, respectively, according to the Elliott model and the s d -boson mean-field theory. The anharmonic vibration may be another phenomenological interpretation for the Q (21+) =-Q (22+) correlation, whose spectral evidence, however, is insufficient.

  14. Reduced transition strengths of low-lying yrast states in chromium isotopes in the vicinity of N =40

    NASA Astrophysics Data System (ADS)

    Braunroth, Thomas; Dewald, A.; Iwasaki, H.; Lenzi, S. M.; Albers, M.; Bader, V. M.; Baugher, T.; Baumann, T.; Bazin, D.; Berryman, J. S.; Fransen, C.; Gade, A.; Ginter, T.; Gottardo, A.; Hackstein, M.; Jolie, J.; Lemasson, A.; Litzinger, J.; Lunardi, S.; Marchi, T.; Modamio, V.; Morse, C.; Napoli, D. R.; Nichols, A.; Recchia, F.; Stroberg, S. R.; Wadsworth, R.; Weisshaar, D.; Whitmore, K.; Wimmer, K.

    2015-09-01

    Background: In neutron-rich nuclei around N =40 rapid changes in nuclear structure can be observed. While 68Ni exhibits signatures of a doubly magic nucleus, experimental data along the isotopic chains in even more exotic Fe and Cr isotopes—such as excitation energies and transition strengths—suggest a sudden rise in collectivity toward N =40 . Purpose: Reduced quadrupole transition strengths for low-lying transitions in neutron-rich 58,60,62Cr are investigated. This gives quantitative new insights into the evolution of quadrupole collectivity in the neutron-rich region close to N =40 . Method: The recoil distance Doppler-shift (RDDS) technique was applied to measure lifetimes of low-lying states in 58,60,62>Cr. The experiment was carried out at the National Superconducting Cyclotron Laboratory (NSCL) with the SeGA array in a plunger configuration coupled to the S800 magnetic spectrograph. The states of interest were populated by means of one-proton knockout reactions. Results: Data reveal a rapid increase in quadrupole collectivity for 58,60,62>Cr toward N =40 and point to stronger quadrupole deformations compared to neighboring Fe isotopes. The experimental B (E 2 ) values are reproduced well with state-of-the-art shell-model calculations using the LNPS effective interaction. A consideration of intrinsic quadrupole moments and B42 ratios suggest an evolution toward a rotational nature of the collective structures in Cr,6260. Compared to 58Cr, experimental B42 and B62 values for 60Cr are in better agreement with the E (5 ) limit. Conclusion: Our results indicate that collective excitations in neutron-rich Cr isotopes saturate at N =38 , which is in agreement with theoretical predictions. More detailed experimental data of excited structures and interband transitions are needed for a comprehensive understanding of quadrupole collectivity close to N =40 . This calls for additional measurements in neutron-rich Cr and neighboring Ti and Fe nuclei.

  15. Relativistic MR-MP energy levels: Low-lying states in the Mg isoelectronic sequence

    NASA Astrophysics Data System (ADS)

    Santana, Juan A.

    2016-09-01

    The relativistic Multi-Reference Møller-Plesset (MR-MP) many-body perturbation theory was applied to calculate the energies of all excited states within the 3s3p, 3p2, 3s3d, 3p3d and 3d2 configurations for every ion of the Mg isoelectronic sequence (Z = 12 - 100). The results are compared with previous calculations and available experimental data. The MR-MP excitation energies agree with experiment typically within 100 ppm over a wide range of Z, particularly for mid- and high-range Z. Experimental data for highly charged ions in this isoelectronic sequence are limited and the complete and accurate dataset presented here is expected to ease the identification process upon measurements.

  16. Low-lying excited states and nonradiative processes of 9-methyl-2-aminopurine

    SciTech Connect

    Trachsel, Maria A.; Lobsiger, Simon; Schär, Tobias; Leutwyler, Samuel

    2014-01-28

    The UV spectrum of the adenine analogue 9-methyl-2-aminopurine (9M-2AP) is investigated with one- and two-color resonant two-photon ionization spectroscopy at 0.3 and 0.05 cm{sup −1} resolution in a supersonic jet. The electronic origin at 32 252 cm{sup −1} exhibits methyl torsional subbands that originate from the 0A{sub 1}{sup ′′} (l = 0) and 1E{sup ″} (l = ±1) torsional levels. These and further torsional bands that appear up to 0{sub 0}{sup 0}+230 cm{sup −1} allow to fit the threefold (V{sub 3}) barriers of the torsional potentials as |V{sub 3}{sup ′′}|=50 cm{sup −1} in the S{sub 0} and |V{sub 3}{sup ′}|=126 cm{sup −1} in the S{sub 1} state. Using the B3LYP density functional and correlated approximate second-order coupled cluster CC2 methods, the methyl orientation is calculated to be symmetric relative to the 2AP plane in both states, with barriers of V{sub 3}{sup ′′}=20 cm{sup −1} and V{sub 3}{sup ′}=115 cm{sup −1}. The 0{sub 0}{sup 0} rotational band contour is 75% in-plane (a/b) polarized, characteristic for a dominantly long-axis {sup 1}ππ{sup *} excitation. The residual 25% c-axis polarization may indicate coupling of the {sup 1}ππ{sup *} to the close-lying {sup 1}nπ{sup *} state, calculated at 4.00 and 4.01 eV with the CC2 method. However, the CC2 calculated {sup 1}nπ oscillator strength is only 6% of that of the {sup 1}ππ{sup *} transition. The {sup 1}ππ{sup *} vibronic spectrum is very complex, showing about 40 bands within the lowest 500 cm{sup −1}. The methyl torsion and the low-frequency out-of-plane ν{sub 1}{sup ′} and ν{sub 2}{sup ′} vibrations are strongly coupled in the {sup 1}ππ{sup *} state. This gives rise to many torsion-vibration combination bands built on out-of-plane fundamentals, which are without precedence in the {sup 1}ππ{sup *} spectrum of 9H-2-aminopurine [S. Lobsiger, R. K. Sinha, M. Trachsel, and S. Leutwyler, J. Chem. Phys. 134, 114307 (2011)]. From the Lorentzian

  17. State of Louisiana - Highlighting Low-Lying Areas Derived from USGS Digital Elevation Data

    USGS Publications Warehouse

    Kosovich, John J.

    2008-01-01

    In support of U.S. Geological Survey (USGS) disaster preparedness efforts, this map depicts a color shaded relief representation highlighting the State of Louisiana and depicts the surrounding areas using muted elevation colors. The first 30 feet of relief above mean sea level are displayed as brightly colored 5-foot elevation bands, which highlight low-elevation areas at a coarse spatial resolution. Areas below sea level typically are surrounded by levees or some other type of flood-control structures. Standard USGS National Elevation Dataset (NED) 1 arc-second (nominally 30-meter) digital elevation model (DEM) data are the basis for the map, which is designed to be used at a broad scale and for informational purposes only. The NED data are a mixture of data and were derived from the original 1:24,000-scale USGS topographic map bare-earth contours, which were converted into gridded quadrangle-based DEM tiles at a constant post spacing (grid cell size) of either 30 meters (data before the mid-1990s) or 10 meters (mid-1990s and later data). These individual-quadrangle DEMs were then converted to spherical coordinates (latitude/longitude decimal degrees) and edge-matched to ensure seamlessness. Approximately one-half of the area shown on this map has DEM source data at a 30-meter resolution, with the remaining half consisting of mostly 10-meter contour-derived DEM data and some small areas of higher-resolution LIght Detection And Ranging (LIDAR) data along parts of the coastline. Areas below sea level typically are surrounded by levees or some other type of flood-control structures. State and parish boundary, hydrography, city, and road layers were modified from USGS National Atlas data downloaded in 2003. The NED data were downloaded in 2007.

  18. Electronic spectra and excited state dynamics of pentafluorophenol: Effects of low-lying πσ{sup ∗} states

    SciTech Connect

    Karmakar, Shreetama; Mukhopadhyay, Deb Pratim; Chakraborty, Tapas

    2015-05-14

    Multiple fluorine atom substitution effect on photophysics of an aromatic chromophore has been investigated using phenol as the reference system. It has been noticed that the discrete vibronic structure of the S{sub 1}←S{sub 0} absorption system of phenol vapor is completely washed out for pentafluorophenol (PFP), and the latter also shows very large Stokes shift in the fluorescence spectrum. For excitations beyond S{sub 1} origin, the emission yield of PFP is reduced sharply with increase in excess vibronic energy. However, in a collisional environment like liquid hydrocarbon, the underlying dynamical process that drives the non-radiative decay is hindered drastically. Electronic structure theory predicts a number of low-lying dark electronic states of πσ{sup ∗} character in the vicinity of the lowest valence ππ{sup ∗} state of this molecule. Tentatively, we have attributed the excitation energy dependent non-radiative decay of the molecule observed only in the gas phase to an interplay between the lowest ππ{sup ∗} and a nearby dissociative πσ{sup ∗} state. Measurements in different liquids reveal that some of the dark excited states light up with appreciable intensity only in protic liquids like methanol and water due to hydrogen bonding between solute and solvents. Electronic structure theory methods indeed predict that for PFP-(H{sub 2}O){sub n} clusters (n = 1-11), intensities of a number of πσ{sup ∗} states are enhanced with increase in cluster size. In contrast with emitting behavior of the molecule in the gas phase and solutions of nonpolar and polar aprotic liquids, the fluorescence is completely switched off in polar protic liquids. This behavior is a chemically significant manifestation of perfluoro effect, because a very opposite effect occurs in the case of unsubstituted phenol for which fluorescence yield undergoes a very large enhancement in protic liquids. Several dynamical mechanisms have been suggested to interpret the

  19. The low-lying {pi}{sigma}* state and its role in the intramolecular charge transfer of aminobenzonitriles and aminobenzethyne

    SciTech Connect

    Lee, Jae-Kwang; Fujiwara, Takashige; Kofron, William G.; Zgierski, Marek Z.; Lim, Edward C.

    2008-04-28

    Electronic absorption spectra of the low-lying {pi}{pi}* and {pi}{sigma}* states of several aminobenzonitriles and 4-dimethylaminobenzethyne have been studied by time-resolved transient absorption and time-dependent density functional theory calculation. In acetonitrile, the lifetime of the {pi}{sigma}*-state absorption is very short (picoseconds or subpicosecond) for molecules that exhibit intramolecular charge transfer (ICT), and very long (nanoseconds) for those that do not. Where direct comparison of the temporal characteristics of the {pi}{sigma}*-state and the ICT-state transients could be made, the formation rate of the ICT state is identical to the decay rate of the {pi}{sigma}* state within the experimental uncertainty. These results are consistent with the {pi}{sigma}*-mediated ICT mechanism, L{sub a} ({pi}{pi}*){yields}{pi}{sigma}*{yields}ICT, in which the decay rate of the {pi}{sigma}* state is determined by the rate of the solvent-controlled {pi}{sigma}*{yields}ICT charge-shift reaction. The {pi}{pi}*{yields}{pi}{sigma}* state crossing does not occur in 3-dimethylaminobenzonitrile or 2-dimethylaminobenzonitrile, as predicted by the calculation, and 4-aminobenzonitrile and 4-dimethylaminobenzethyne does not exhibit the ICT reaction, consistent with the higher energy of the ICT state relative to the {pi}{sigma}* state.

  20. State of Texas - Highlighting Low-Lying Areas Derived from USGS Digital Elevation Data

    USGS Publications Warehouse

    Kosovich, John J.

    2008-01-01

    In support of U.S. Geological Survey (USGS) disaster preparedness efforts, this map depicts a color shaded relief representation of Texas and a grayscale relief of the surrounding areas. The first 30 feet of relief above mean sea level are displayed as brightly colored 5-foot elevation bands, which highlight low-elevation areas at a coarse spatial resolution. Standard USGS National Elevation Dataset (NED) 1 arc-second (nominally 30-meter) digital elevation model (DEM) data are the basis for the map, which is designed to be used at a broad scale and for informational purposes only. The NED data were derived from the original 1:24,000-scale USGS topographic map bare-earth contours, which were converted into gridded quadrangle-based DEM tiles at a constant post spacing (grid cell size) of either 30 meters (data before the mid-1990s) or 10 meters (mid-1990s and later data). These individual-quadrangle DEMs were then converted to spherical coordinates (latitude/longitude decimal degrees) and edge-matched to ensure seamlessness. The NED source data for this map consists of a mixture of 30-meter- and 10-meter-resolution DEMs. State and county boundary, hydrography, city, and road layers were modified from USGS National Atlas data downloaded in 2003. The NED data were downloaded in 2002. Shaded relief over Mexico was obtained from the USGS National Atlas.

  1. Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.

    PubMed

    Li, Shaohong L; Xu, Xuefei; Truhlar, Donald G

    2015-08-21

    Three singlet states, namely a closed-shell ground state and two excited states with (1)ππ* and (1)nσ* character, have been suggested to be responsible for the radiationless decay or photochemical reaction of photoexcited thioanisole. The correct interpretation of the electronic spectrum is critical for understanding the character of these low-lying excited states, but the experimental spectrum is yet to be fully interpreted. In the work reported here, we investigated the nature of those three states and a fourth singlet state of thioanisole using electronic structure calculations by multireference perturbation theory, by completely-renormalized equation-of-motion coupled cluster theory with single and double excitations and noniterative inclusion of connected triples (CR-EOM-CCSD(T)), and by linear-response time-dependent density functional theory (TDDFT). We clarified the assignment of the electronic spectrum by simulating it using a normal-mode sampling approach combined with TDDFT in the Tamm-Dancoff approximation (TDA). The understanding of the electronic states and of the accuracy of the electronic structure methods lays the foundation of our future work of constructing potential energy surfaces. PMID:26088195

  2. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    SciTech Connect

    Tohme, Samir N.; Korek, Mahmoud E-mail: fkorek@yahoo.com; Awad, Ramadan

    2015-03-21

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, the rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  3. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule.

    PubMed

    Tohme, Samir N; Korek, Mahmoud; Awad, Ramadan

    2015-03-21

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born-Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ωe, Re, Be, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, Ev, the rotational constant, Bv, the centrifugal distortion constant, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time. PMID:25796254

  4. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    NASA Astrophysics Data System (ADS)

    Tohme, Samir N.; Korek, Mahmoud; Awad, Ramadan

    2015-03-01

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born-Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ωe, Re, Be, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, Ev, the rotational constant, Bv, the centrifugal distortion constant, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  5. Study of low-lying electronic states of ozone by multireference Møller-Plesset perturbation method

    NASA Astrophysics Data System (ADS)

    Tsuneda, T.; Nakano, H.; Hirao, K.

    1995-10-01

    The geometry and relative energy of the seven low-lying electronic states of ozone and the ground state of ozonide anion have been determined in C2v symmetry by the complete active space self-consistent field (CASSCF) and the multireference Møller-Plesset perturbation (MRMP) methods. The results are compared with the photodetachment spectra of O-3 observed recently by Arnold et al. The theoretical electron affinity of ozone is 1.965 eV, which is 0.14 eV below the experimental result of 2.103 eV. The calculated adiabatic excitation energies (assignment of Arnold et al. in parentheses) of ozone are 3A2 0.90 eV (1.18 eV), 3B2, 1.19 eV (1.30 eV), 3B1, 1.18 eV (1.45 eV), 1A2, 1.15 eV (˜1.6 eV), 1B1, 1.65 eV (2.05 eV), and 1B2, 3.77 eV (3.41 eV), respectively. Overall the present theory supports the assignment of Arnold et al. However, the simple considerations of geometry and energy are insufficient to determine a specific assignment of the 3B2 and 3B1 states. The dissociation energy of the ground state of ozone is computed to be 0.834 eV at the present level of theory. The present theory also predicts that none of the excited states lies below the ground state dissociation limit of O3.

  6. Ab initio MRSDCI study on the low-lying electronic states of the lithium chloride molecule (LiCl)

    NASA Astrophysics Data System (ADS)

    Kurosaki, Yuzuru; Yokoyama, Keiichi

    2012-08-01

    Potential energy curves (PECs) for the low-lying states of the lithium chloride molecule (LiCl) have been calculated using the internally contracted multireference single- and double-excitation configuration interaction (MRSDCI) method with the aug-cc-PVnZ (AVnZ) and aug-cc-PCVnZ (ACVnZ) basis sets, where n = T, Q, and 5. First, we calculate PECs for 7 spin-orbit (SO)-free Λ-S states, X1Σ+, A1Σ+, 3Σ+, 1Π, and 3Π, and then obtain PECs for 13 SO Ω states, X0+, A0+, B0+, 0-(I), 0-(II), 1(I), 1(II), 1(III), and 2, by diagonalizing the matrix of the electronic Hamiltonian plus the Breit-Pauli SO Hamiltonian. The MRSDCI calculations not including core orbital correlation through the single and double excitations are also performed with the AV5Z and ACV5Z basis sets. The Davidson corrections (Q0) are added to both the Λ-S and Ω state energies. Vibrational eigenstates for the obtained X1Σ+ and X0+ PECs are calculated by solving the time-independent Schrödinger equation with the grid method. Thus, the effects of basis set, core orbital correlation, and the Davidson correction on the X1Σ+ and X0+ PECs of LiCl are investigated by comparing the spectroscopic constants calculated from the PECs with one another and with experiment. It is confirmed that to accurately predict the spectroscopic constants we need to include core-electron correlation in the CI expansion and use the basis sets designed to describe core-valence correlation, i.e., ACVnZ. The SO PECs presented in this paper will be of help in the future study of diatomic alkali halide dynamics.

  7. Ab initio MRSDCI study on the low-lying electronic states of the lithium chloride molecule (LiCl).

    PubMed

    Kurosaki, Yuzuru; Yokoyama, Keiichi

    2012-08-14

    Potential energy curves (PECs) for the low-lying states of the lithium chloride molecule (LiCl) have been calculated using the internally contracted multireference single- and double-excitation configuration interaction (MRSDCI) method with the aug-cc-PVnZ (AVnZ) and aug-cc-PCVnZ (ACVnZ) basis sets, where n = T, Q, and 5. First, we calculate PECs for 7 spin-orbit (SO)-free Λ-S states, X(1)Σ(+), A(1)Σ(+), (3)Σ(+), (1)Π, and (3)Π, and then obtain PECs for 13 SO Ω states, X0(+), A0(+), B0(+), 0(-)(I), 0(-)(II), 1(I), 1(II), 1(III), and 2, by diagonalizing the matrix of the electronic Hamiltonian plus the Breit-Pauli SO Hamiltonian. The MRSDCI calculations not including core orbital correlation through the single and double excitations are also performed with the AV5Z and ACV5Z basis sets. The Davidson corrections (Q0) are added to both the Λ-S and Ω state energies. Vibrational eigenstates for the obtained X(1)Σ(+) and X0(+) PECs are calculated by solving the time-independent Schrödinger equation with the grid method. Thus, the effects of basis set, core orbital correlation, and the Davidson correction on the X(1)Σ(+) and X0(+) PECs of LiCl are investigated by comparing the spectroscopic constants calculated from the PECs with one another and with experiment. It is confirmed that to accurately predict the spectroscopic constants we need to include core-electron correlation in the CI expansion and use the basis sets designed to describe core-valence correlation, i.e., ACVnZ. The SO PECs presented in this paper will be of help in the future study of diatomic alkali halide dynamics. PMID:22897271

  8. An SCF and MCSCF description of the low-lying states of MgO. [Configuration State Functions Multiconfiguration Self Consistent Field

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.

    1980-01-01

    The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.

  9. Theoretical Study on Vibronic Interactions and Photophysics of Low-Lying Excited Electronic States of Polycyclic Aromatic Hydrocarbons

    NASA Astrophysics Data System (ADS)

    Samala, Nagaprasad Reddy; Mahapatra, S.

    2014-06-01

    Polycyclic aromatic hydrocarbons (PAHs), in particular, their radical cation (PAH^+), have long been postulated to be the important molecular species in connection with the spectroscopic observations in the interstellar medium. Motivated by numerous important observations by stellar as well as laboratory spectroscopists, we undertook detailed quantum mechanical studies of the structure and dynamics of electronically excited PAH^+ in an attempt to establish possible synergism with the recorded data In this study, we focus on the quantum chemistry and dynamics of the doublet ground (X) and low-lying excited (A, B and C) electronic states of the radical cation of tetracene (Tn), pentacene (Pn), and hexacene (Hn) molecule. This study is aimed to unravel photostability, spectroscopy, and time-dependent dynamics of their excited electronic states. In order to proceed with the theoretical investigations, we construct suitable multistate and multimode Hamiltonian for these systems with the aid of extensive ab initio calculations of their electronic energy surfaces. The diabatic coupling surfaces are derived from the calculated adiabatic electronic energies. First principles nuclear dynamics calculations are then carried out employing the constructed Hamiltonians and with the aid of time-independent and time-dependent quantum mechanical methods. We compared our theoretical results with available photoelectron spectroscopy, zero kinetic energy photoelectron (ZEKE) spectroscopy and matrix isolation spectroscopy (MIS) results. A peak at 8650 Å in the B state spectrum of Tn^+ is in good agreement with the DIB at 8648 Å observed by Salama et al. Similarly in Pn^+, a peak at 8350 Å can be correlated to the DIB at 8321 Å observed by Salama et al. J. Zhang et al., J. Chem. Phys., 128,104301 (2008).; F. Salama, Origins of Life Evol. Biosphere, 28, 349 (1998).; F. Salama et al., Planet. Space Sci., 43, 1165 (1995).; F. Salama et al., Astrophys. J., 526, 265 (1999).; J

  10. Ab initio adiabatic and diabatic permanent dipoles for the low-lying states of the LiH molecule. A direct illustration of the ionic character

    NASA Astrophysics Data System (ADS)

    Berriche, Hamid; Gadea, Florent Xavier

    1995-12-01

    The permanent dipole moments of the eight low-lyingstates of the LiH molecule are calculated by an ab initio approach for both the adiabatic and the diabatic representations. The results shed light on the interplay between the ionic and the neutral states producing a direct illustration of the ionic character of the electronic wavefunction. Our results suggest that the location and the width of the avoided crossings for the potential energy curves could be experimentally derived.

  11. Direct observation of the solvent effects on the low-lying nπ* and ππ* excited triplet states of acetophenone derivatives in thermal equilibrium.

    PubMed

    Narra, Sudhakar; Shigeto, Shinsuke

    2015-03-01

    Low-lying excited triplet states of aromatic carbonyl compounds exhibit diverse photophysical and photochemical properties of fundamental importance. Despite tremendous effort in studying those triplet states, the effects of substituents and solvents on the energetics of the triplet manifold and on photoreactivity remain to be fully understood. We have recently studied the ordering of the low-lying nπ* and ππ* excited triplet states and its substituent dependence in acetophenone derivatives using nanosecond time-resolved near-IR (NIR) spectroscopy. Here we address the other important issue, the solvent effects, by directly observing the electronic bands in the NIR that originate from the lowest nπ* and ππ* states of acetophenone derivatives in four solvents of different polarity (n-heptane, benzene, acetonitrile, and methanol). The two transient NIR bands decay synchronously in all the solvents, indicating that the lowest nπ* and ππ* states are in thermal equilibrium irrespective of the solvent polarity studied here. We found that the ππ* band increases in intensity relative to the nπ* band as solvent polarity increases. These results are compared with the photoreduction rate constant for the acetophenone derivatives in the solvents to which 2-propanol was added as a hydrogen-atom donor. Based on the present findings, we present a comprehensive, solvent- and substituent-dependent energy level diagram of the low-lying nπ* and ππ* excited triplet states. PMID:25686256

  12. A potential-energy surface study of the 2A1 and low-lying dissociative states of the methoxy radical

    NASA Technical Reports Server (NTRS)

    Jackels, C. F.

    1985-01-01

    Accurate, ab initio quantum chemical techniques are applied in the present study of low lying bound and dissociative states of the methoxy radical at C3nu conformations, using a double zeta quality basis set that is augmented with polarization and diffuse functions. Excitation energy estimates are obtained for vertical excitation, vertical deexcitation, and system origin. The rate of methoxy photolysis is estimated to be too small to warrant its inclusion in atmospheric models.

  13. Analysis of strongly coupled electronic states in diatomic molecules: Low-lying excited states of RbCs

    SciTech Connect

    Bergeman, T.; Fellows, C.E.; Gutterres, R.F.; Amiot, C.

    2003-05-01

    Analysis and assignment of spectra involving the lowest excited states of the heavier alkali-metal atom dimers are complicated by the strong spin-orbit coupling elements. Here we report an analysis of the Fourier-transform spectroscopy data from laser-induced fluorescence of the coupled A {sup 1}{sigma}{sup +} and b {sup 3}{pi} states of RbCs, using the discrete variable representation. Fitted parameters are given and special effects due to strong coupling are discussed.

  14. Theoretical Study of Low-Lying Electronic States of PtX (X = F, Cl, Br, and I) Including Spin-Orbit Coupling.

    PubMed

    Zou, Wenli; Suo, Bingbing

    2016-08-18

    The low-lying electronic states of platinum ions (Pt(+)) and platinum monohalides (PtX; X = F, Cl, Br, and I) are calculated using the multireference configuration interaction method with relativistic effective core potentials. The spin-orbit coupling is taken into account through the perturbative state-interaction approach. For the Ω states of PtX below 35000 cm(-1), the potential energy curves and the corresponding spectroscopic constants are reported. It is found that the lowest Ω = 3/2 state is the ground one for the four species of PtX. Overall, the theoretical results are in reasonable agreement with the available experimental data. PMID:27463417

  15. Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies

    DOE PAGESBeta

    Kowalski, Karol; Valiev, Marat

    2007-01-01

    High-level ab-initio equation-of-motion coupled-cluster methods with singles, doubles, and noniterative triples are used, in conjunction with the combined quantum mechanical molecular mechanics approach, to investigate the structure of low-lying excited states of the guanine base in DNA and solvated environments. Our results indicate that while the excitation energy of the first excited state is barely changed compared to its gas-phase counterpart, the excitation energy of the second excited state is blue-shifted by 0.24 eV.

  16. Microscopic description of ground state magnetic moment and low-lying magnetic dipole excitations in heavy odd-mass 181Ta nucleus

    NASA Astrophysics Data System (ADS)

    Tabar, Emre; Yakut, Hakan; Kuliev, Ali Akbar

    2016-07-01

    The ground state magnetic moments and the low-lying magnetic dipole (Ml) transitions from the ground to excited states in heavy deformed odd-mass 181Ta have been microscopically investigated on the basis of the quasiparticle-phonon nuclear model (QPNM). The problem of the spurious state mixing in M1 excitations is overcome by a restoration method allowing a self-consistent determination of the separable effective restoration forces. Due to the self-consistency of the method, these effective forces contain no arbitrary parameters. The results of calculations are compared with the available experimental data, the agreement being reasonably satisfactory.

  17. Probing the Low-lying Electronic States of Cyclobutanetetraone (C4O4) and its Radical Anion: A Low-Temperature Anion Photoelectron Spectroscopic Approach

    SciTech Connect

    Guo, Jin-Chang; Hou, Gaolei; Li, Si-Dian; Wang, Xue B.

    2012-02-02

    Despite a seemingly simple appearance, cyclobutanetetraone (C{sub 4}O{sub 4}) has four low-lying electronic states. Determining the energetic ordering of these states and the ground state of C{sub 4}O{sub 4}{sup -} theoretically has been proven to be considerably challenging and remains largely unresolved to date. Here we report a low-temperature negative ion photoelectron spectroscopic approach. A well structured spectrum with evenly spaced features was obtained at 193 nm due to excitation of the ring breathing mode of the C{sub 4}O{sub 4} neutral, whereas each 193-nm feature was observed to further split into a three-peak manifold at 266 nm assigned due to three electronic transitions from the ground state of the anion to the ground and two low-lying excited states of the neutral. Combined with recent theoretical studies and our own Franck-Condon factors simulations, the ground state of C{sub 4}O{sub 4}{sup -}, as well as the ground and two low-lying excited states of C{sub 4}O{sub 4} are determined to be {sup 2}A{sub 2u}, and {sup 3}B{sub 2u}, {sup 1}A{sub 1g} (8{pi}), {sup 1}B{sub 2u}, respectively. The frequency of the ring breathing mode (1810 {+-} 20 cm{sup -1}), the electron affinity (3.475 {+-} 0.005 eV), and the term values of {sup 1}A{sub 1g} (8{pi}) (6.27 {+-} 0.5 kJ/mol) and {sup 1}B{sub 2u} (13.50 {+-} 0.5 kJ/mol) are also directly obtained from the experiments.

  18. Rotational spectroscopy as a tool to investigate interactions between vibrational polyads in symmetric top molecules: Low-lying states v(8) <= 2 of methyl cyanide, CH3CN

    SciTech Connect

    Muller, H. S.; Brown, Linda R.; Drouin, B. J.; Pearson, J. C.; Kleiner, Isabelle; Sams, Robert L.; Sung, Keeyoon; Ordu, Matthias H.; Lewen, Frank

    2015-06-01

    Rotational and rovibrational spectra of methyl cyanide were recorded to analyze interactions in low-lying vibrational states and to construct line lists for radio astronomical observations as well as for infrared spectroscopic investigations of planetary atmospheres. The rotational spectra cover large portions of the 36-1627 GHz region. In the infrared (IR), a spectrum was recorded for this study in the region of 2v(8) around 717 cm(-1) with assignments covering 684-765 cm-1. Additional spectra in the vs region were used to validate the analysis.

  19. Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X = F and Cl

    SciTech Connect

    Bross, David H.; Peterson, Kirk A.

    2015-11-13

    Spectroscopic constants (Te, re, B0, ωe, ωexe) have been calculated for the low-lying electronic states of UF, UF+, UCl, and UCl+ using complete active space 2nd-order perturbation theory (CASPT2), with a series of correlation consistent basis sets. The latter included those based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DK) Hamiltonians for the U atom. Spin orbit effects were included a posteri using the state interacting method using both PP and Breit Pauli (BP) operators, as well as from exact two-component (X2C) methods for U+ and UF+. Complete basis set (CBS) limits were obtained by extrapolation where possible and the PP and BP calculations were compared at their respective CBS limits. The PP-based method was shown to be reliable in calculating spectroscopic constants, in particular when using the state interacting method with CASPT2 energies (SO-CASPT2). The two component calculations were limited by computational resources and could not include electron correlation from the nominally closed shell 6s and 6p orbitals of U. UF and UCl were both calculated to have Ω=9/2 ground states. The first excited state of UCl was calculated to be an Ω=7/2 state at 78 cm-1 as opposed to the same state at 435 cm-1 in UF, and the other low-lying states of UCl showed a similar compression relative to UF. Likewise UF+ and UCl+ both have Ω=4 ground states and the manifold of low-lying excited Ω = 3, 2, 1, 0 states were energetically closer together in UCl+ than in UF+, ranging up to 776 cm-1 in UF+ and only 438 cm-1 in UCl+. As in previous research, the final PP-based SO-CASPT2 results for UF+ and UF agree well with experiment, and are expected to be predictive for UCl and UCl+, which are reported here for the first time.

  20. The low-lying states and optical absorption properties of a hydrogenic impurity in a parabolic quantum dot modulation by applied electric field

    NASA Astrophysics Data System (ADS)

    Yuan, Jian-Hui; Zhang, Yan; Guo, Xinxia; Zhang, Jinjin; Mo, Hua

    2015-04-01

    Using the configuration-integration method, we investigated theoretically the low-lying states and optical absorption properties of a hydrogenic impurity in a parabolic quantum dot modulation by applied electric field. The low-lying states and optical absorption properties depend sensitively on the electric field F and the strength of the parabolic confinement ℏω0 . We discuss the linear and third-order nonlinear optical absorption coefficients of the dot (i) with the impurity ion and (ii) without the impurity ion. In the first case, the increase of the parabolic confinement ℏω0 (or the electric field F) can induce the blueshift (or redshift) of the peak of the absorption coefficient. Also the optical intensity can induce the increase of the third-order nonlinear optical absorption coefficients to weaken and even bleach the total optical absorption coefficients. Similar behavior has also been observed in the second case, but there is no redshift of the peak positions of the absorption coefficient with the increase of the electric field F. Compared with the second case, it is easily seen that there are the blueshifts of the peak of the absorption coefficients, which can be used as a technical means for detecting impurities.

  1. Theoretical study on the low-lying excited states of the phosphorus monoiodide (PI) including the spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaomei; Liu, Xiaoting; Liang, Guiying; Li, Rui; Xu, Haifeng; Yan, Bing

    2016-01-01

    The potential energy curves (PECs) of the 22 Λ-S states of the phosphorus monoiodide (PI) molecule have been calculated at the level of MRCI+Q method with correlation-consistent quadruple-ζ quality basis set. The spectroscopic constants of the bound states are determined, which well reproduce the available measurements. The metastable a1Δ state has been reported for the first time, which lies between the X3Σ- and b1Σ+ states and have much deeper well than the ground state. The R-dependent spin-orbit (SO) matrix elements are calculated with the full-electron Breit-Pauli operator. Based on the SO matrix elements, the perturbations that the 23Π state may suffer from are analyzed in detail. The SOC effect makes the original Λ-S states split into 51 Ω states. In the zero-field splitting of the ground state X3Σ-, the spin-spin coupling contribution (2.23 cm-1) is found to be much smaller compared to the spin-orbit coupling contribution (50 cm-1). The avoided crossings between the Ω states lead to much shallower potential wells and the change of dissociation relationships of the states. The Ω-state wavefunctions are analyzed depending on their Λ-S compositions, showing the strong interactions among several quasidegenerate Λ-S states of the same total SO symmetry. The transition properties including electric dipole (E1), magnetic dipole (M1), and electric quadrupole (E2) transition moments (TMs), the Franck-Condon factors, the transition probabilities and the radiative lifetimes are computed for the transitions between Ω components of a1Δ and b1Σ+ states and ground state. The transition probabilities induced by the E1, E2, and M1 transitions are evaluated. The E2 makes little effect on transition probabilities. In contrast, the E1 transition makes the main contribution to the transition probability and the M1 transition also brings the influence that cannot be neglected. Finally, the radiative lifetimes are determined with the transition moments including E

  2. Accurate spectroscopic properties of 19 low-lying states of PCl radical including the electronic transition properties

    NASA Astrophysics Data System (ADS)

    Wang, Xinxin; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2015-02-01

    The spectroscopic properties are in detail studied for the 11Σ-, 21Σ-, b1Σ+, c1Π, 21Π, 31Π, a1Δ, 21Δ, X3Σ-, C3Σ-, 33Σ-, 13Σ+, A3Π, B3Π, 33Π, 13Δ, 23Δ, 15Σ- and 15Π states, which are yielded from the first two dissociation limits, P(4Su) + Cl(2Pu) and P(2Du) + Cl(2Pu), of the PCl radical. Of the nineteen states, the 33Σ-, 13Σ+, 13Δ, 23Δ and 15Π states are the repulsive ones. The 21Σ-, 21Δ and 15Σ- states and the second well of A3Π state are very weakly-bound ones. The A3Π and B3Π states, the B3Π and 33Π states, and the 21Π and 31Π states have the avoided crossings. The A3Π state is found to possess the double well. The potential energy curves (PECs) are calculated with the CASSCF method followed by the internally contracted MRCI approach with Davidson correction together with the Dunning's correlation-consistent basis sets, aug-cc-pV6Z. To improve the quality of PECs, core-valence correlation and scalar relativistic correction calculations are included simultaneously. The PECs are extrapolated to the complete basis set limit. The vibrational properties are evaluated for several weakly-bound states. The spectroscopic parameters are determined, and compared with those available in the literature. The Franck-Condon factors and radiative lifetimes of the transitions from the A3Π, B3Π and 33Π states to the X3Σ- state and from the c1Π, 21Π and 31Π states to the a1Δ state are calculated for several low vibrational states. And some necessary discussion is performed. Analyses demonstrate that the spectroscopic properties of PCl radical reported in this paper can be expected to be reliably predicted ones.

  3. Electron paramagnetic resonance determination of a low-lying excited state in Chromatium vinosum high-potential iron protein.

    PubMed Central

    Blum, H; Salerno, J C; Prince, R C; Leigh, J S; Ohnishi, T

    1977-01-01

    The temperature dependence of the EPR spectrum of oxidized high-potential iron protein from Chromatium vinosum has been studied. From line width and intensity measurements it is possible to determine the position of the first excited unoccupied state, 160 +/- 10 cm-1 above the ground state orbital. PMID:198036

  4. Low-lying electronic excited states of pentacene oligomers: a comparative electronic structure study in the context of singlet fission.

    PubMed

    Coto, Pedro B; Sharifzadeh, Sahar; Neaton, Jeffrey B; Thoss, Michael

    2015-01-13

    The lowest-lying electronic excited states of pentacene and its oligomers are investigated using accurate multireference wave function methods (CASPT2/CASSCF) and the many-body Greens's function approach (GW/BSE). The results obtained for dimers and trimers of different geometry reveal a complex electronic structure, which includes locally excited, charge transfer, and multiexciton states. For singlets of single-excitation character, both approaches yield excitation energies that are in good overall quantitative agreement. While the multiexciton states are located relatively high in energy in all systems investigated, charge transfer states exist in close proximity to the lowest-lying absorbing states. The implications of the results for the mechanisms of singlet fission in pentacene are discussed. PMID:26574213

  5. Theoretical study of the low-lying electronic states of ZnO and ZnS

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.; Langhoff, S. R.

    1986-01-01

    Theoretical spectroscopic constants and dipole moments are determined for the 1 Sigma(+), 1,3 Pi, and 3 Sigma(+) states of ZnO and ZnS, using extended Gaussian basis sets and incorporating correlation using both configuration-interaction and coupled pair (CPF) methods. Relativistic corrections (Darwin plus mass velocity), included using first-order perturbation theory, are relatively small. At the CPF level, both ZnO and ZnS have 1 Sigma(+) ground states, with the 3 Pi state lying 209 and 2075/cm higher, respectively. The 3 Sigma(+) state lies about 1.5 eV higher in ZnO and 2.1 eV higher in ZnS. The 1,3 Pi states are relatively close together since the exchange splitting is small with the sigma electron localized on Zn and the pi electron on oxygen (or sulfur).

  6. Energetics and Dynamics of the Low-Lying Electronic States of Constrained Polyenes: Implications for Infinite Polyenes

    PubMed Central

    Christensen, Ronald L.; Enriquez, Miriam M.; Wagner, Nicole L.; Peacock-Villada, Alexandra Y.; Scriban, Corina; Schrock, Richard R.; Polívka, Tomáš; Frank, Harry A.; Birge, Robert R.

    2013-01-01

    Steady-state and ultrafast transient absorption spectra were obtained for a series of conformationally-constrained, isomerically pure polyenes with 5–23 conjugated double bonds (N). These data and fluorescence spectra of the shorter polyenes reveal the N dependence of the energies of six 1Bu+ and two 1Ag− excited states. The 1Bu+ states converge to a common infinite polyene limit of 15,900 ± 100 cm−1. The two excited 1Ag− states, on the other hand, exhibit a large (~9000 cm−1) energy difference in the infinite polyene limit, in contrast to the common value previously predicted by theory. EOM-CCSD ab-initio and MNDO-PSDCI semi-empirical MO theories account for the experimental transition energies and intensities. The complex, multistep dynamics of the 11Bu+ → 21Ag− → 11Ag− excited state decay pathways as a function of N are compared with kinetic data from several natural and synthetic carotenoids. Distinctive transient absorption signals in the visible region, previously identified with S* states in carotenoids, also are observed for the longer polyenes. Analysis of the lifetimes of the 21Ag− states, using the energy gap law for nonradiative decay, reveals remarkable similarities in the N dependence of the 21Ag− decay kinetics of the carotenoid and polyene systems. These findings are important for understanding the mechanisms by which carotenoids carry out their roles as light-harvesting molecules and photoprotective agents in biological systems. PMID:23330819

  7. Characterization of the Oxidation State of 229 Th Recoils Implanted in MgF2 for the Search of the Low-lying 229 Th Isomeric State

    NASA Astrophysics Data System (ADS)

    Barker, Beau; Meyer, Edmund; Schacht, Mike; Collins, Lee; Wilkerson, Marianne; Zhao, Xinxin

    2016-05-01

    The low-lying (7.8 eV) isomeric state in 229 Th has the potential to become a nuclear frequency standard. 229 Th recoils from 233 U decays have been collected in MgF2 for use in the direct search of the transition. Of interest is the oxidation state of the implanted 229 Th atoms as this can have an influence on the decay mechanisms and photon emission rate. Too determine the oxidation state of the implanted 229 Th recoils we have employed laser induced florescence (LIF), and plan-wave pseudopotential DFT calculations to search for emission from thorium ions in oxidation states less than + 4. Our search focused on detecting emission from Th3+ ions. The DFT calculations predicted the Th3+ state to be the most likely to be present in the crystal after Th4+. We also calculated the band structure for the Th3+ doped MgF2 crystal. For LIF spectra a number of excitation wavelengths were employed, emission spectra in the visible to near-IR were recorded along with time-resolved emission spectra. We have found no evidence for Th3+ in the MgF2 plates. We also analyzed the detection limit of our apprentice and found that the minimum number of Th3+ atoms that we could detect is quite small compared to the number of implanted 229 Th recoils. The number of implanted 229 Th recoils was derived from a γ-ray spectrum by monitoring emission from the daughters of 228 Th. These were present in the MgF2 plates due to a 232 U impurity, which decays to 228 Th, in the source. LA-UR-16-20442.

  8. The radical SeCl: A theoretical contribution to the characterization of its low-lying electronic states

    NASA Astrophysics Data System (ADS)

    Hermoso, Willian; Ornellas, Fernando R.

    2012-03-01

    All doublet and quartet electronic states correlating with the first dissociation channel of SeCl and some Rydberg states are investigated theoretically at the CASSCF/MRCI level of theory using extended basis sets, including the contribution of spin-orbit effects. The similarity of the potential energy curves with those of SeF suggests that spectroscopic constants for the ground (X 2Π) and the first excited quartet (a4Σ-) of SeCl could also be determined via an emission resulting from the reaction of selenium with atomic chlorine. The coupling constant of the ground state at Re is estimated as -1610 cm-1. The potential energy curves calculated and the derived spectroscopic constants do not support the interpretation and assignment of the scarce transitions recorded experimentally as due to 2Π-2Π emissions. That the few observed lines might arise from transitions from the state b4∑1/2- to a very high vibrational level of the state a4∑1/2- is an open possibility, however, the number of vibrational states and the calculated ΔG1/2 differ significantly from the reported ones.

  9. Low-lying electronic states of the OH radical: Potential energy curves, dipole moment functions, and transition probabilities

    NASA Astrophysics Data System (ADS)

    Qin, X.; Zhang, S. D.

    2014-12-01

    The six doublet and the two quartet electronic states (2Σ+(2), 2Σ-, 2Π(2), 2Δ, 4Σ-, and 4Π) of the OH radical have been studied using the multi-reference configuration interaction (MRCI) method where the Davidson correction, core-valence interaction and relativistic effect are considered with large basis sets of aug-cc-pv5z, aug-cc-pcv5z, and cc-pv5z-DK, respectively. Potential energy curves (PECs) and dipole moment functions are also calculated for these states for internuclear distances ranging from 0.05 nm to 0.80 nm. All possible vibrational levels and rotational constants for the bound state X2Π and A2Σ+ of OH are predicted by numerical solving the radial Schrödinger equation through the Level program, and spectroscopic parameters, which are in good agreements with experimental results, are obtained. Transition dipole moments between the ground state X2Π and other excited states are also computed using MRCI, and the transition probability, lifetime, and Franck-Condon factors for the A2Σ+-X2Π transition are discussed and compared with existing experimental values.

  10. Isospin Character of Low-Lying Pygmy Dipole States in Pb208 via Inelastic Scattering of O17 Ions

    NASA Astrophysics Data System (ADS)

    Crespi, F. C. L.; Bracco, A.; Nicolini, R.; Mengoni, D.; Pellegri, L.; Lanza, E. G.; Leoni, S.; Maj, A.; Kmiecik, M.; Avigo, R.; Benzoni, G.; Blasi, N.; Boiano, C.; Bottoni, S.; Brambilla, S.; Camera, F.; Ceruti, S.; Giaz, A.; Million, B.; Morales, A. I.; Vandone, V.; Wieland, O.; Bednarczyk, P.; Ciemała, M.; Grebosz, J.; Krzysiek, M.; Mazurek, K.; Zieblinski, M.; Bazzacco, D.; Bellato, M.; Birkenbach, B.; Bortolato, D.; Calore, E.; Cederwall, B.; Charles, L.; de Angelis, G.; Désesquelles, P.; Eberth, J.; Farnea, E.; Gadea, A.; Görgen, A.; Gottardo, A.; Isocrate, R.; Jolie, J.; Jungclaus, A.; Karkour, N.; Korten, W.; Menegazzo, R.; Michelagnoli, C.; Molini, P.; Napoli, D. R.; Pullia, A.; Recchia, F.; Reiter, P.; Rosso, D.; Sahin, E.; Salsac, M. D.; Siebeck, B.; Siem, S.; Simpson, J.; Söderström, P.-A.; Stezowski, O.; Theisen, Ch.; Ur, C.; Valiente-Dobón, J. J.

    2014-07-01

    The properties of pygmy dipole states in Pb208 were investigated using the Pb208(O17, O17'γ) reaction at 340 MeV and measuring the γ decay with high resolution with the AGATA demonstrator array. Cross sections and angular distributions of the emitted γ rays and of the scattered particles were measured. The results are compared with (γ, γ') and (p, p') data. The data analysis with the distorted wave Born approximation approach gives a good description of the elastic scattering and of the inelastic excitation of the 2+ and 3- states. For the dipole transitions a form factor obtained by folding a microscopically calculated transition density was used for the first time. This has allowed us to extract the isoscalar component of the 1- excited states from 4 to 8 MeV.

  11. An Ab Initio Study of the Low-Lying Doublet States of AgO and AgS

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.

    1990-01-01

    Spectroscopic constants (D(sub o), r(sub e), mu(sub e), T(sub e)) are determined for the doublet states of AgO and AgS below approx. = 30000/cm. Large valence basis sets are employed in conjunction with relativistic effective core potentials (RECPs). Electron correlation is included using the modified coupled-pair functional (MCPF) and multireference configuration interaction (MRCI) methods. The A(sup 2)Sigma(sup +) - X(sup 2)Pi band system is found to occur in the near infrared (approx. = 9000/cm) and to be relatively weak with a radiative lifetime of 900 microns for A(sup 2)Sigma(sup +) (upsilon = 0). The weakly bound C(sup 2)Pi state (our notation), the upper state of the blue system, is found to require high levels of theoretical treatment to determine a quantitatively accurate potential. The red system is assigned as a transition from the C(sup 2)Pi state to the previously unobserved A(sup 2)Sigma(sup +) state. Several additional transitions are identified that should be detectable experimentally. A more limited study is performed for the vertical excitation spectrum of AgS. In addition, a detailed all-electron study of the X(sup 2)Pi and A(sup 2)Sigma(sup +) states of AgO is carried out using large atomic natural orbital (ANO) basis sets. Our best calculated D(sub o) value for AgO is significantly less than the experimental value, which suggests that there may be some systematic error in the experimental determination.

  12. Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As2 molecule

    NASA Astrophysics Data System (ADS)

    Wang, Jie-Min; Liu, Qiang

    2013-09-01

    The potential energy curves (PECs) of four electronic states (X1Σg+, e3Δu, a3Σu-, and d3Πg) of an As2 molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (Te, Re, ωe, ωexe, ωeye, αe, βe, γe, and Be) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d3Πg electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate.

  13. Low-lying singlet states of carotenoids having 8-13 conjugated double bonds as determined by electronic absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, Peng; Nakamura, Ryosuke; Kanematsu, Yasuo; Koyama, Yasushi; Nagae, Hiroyoshi; Nishio, Tomohiro; Hashimoto, Hideki; Zhang, Jian-Ping

    2005-07-01

    Electronic absorption spectra were recorded at room temperature in solutions of carotenoids having different numbers of conjugated double bonds, n = 8-13, including a spheroidene derivatives, neurosporene, spheroidene, lycopene, anhydrorhodovibrin and spirilloxanthin. The vibronic states of 1Bu+(v=0-4), 2Ag-(v=0-3), 3Ag- (0) and 1Bu- (0) were clearly identified. The arrangement of the four electronic states determined by electronic absorption spectroscopy was identical to that determined by measurement of resonance Raman excitation profiles [K. Furuichi et al., Chem. Phys. Lett. 356 (2002) 547] for carotenoids in crystals.

  14. Matrix elements in the coupled-cluster approach - With application to low-lying states in Li

    NASA Technical Reports Server (NTRS)

    Martensson-Pendrill, Ann-Marie; Ynnerman, Anders

    1990-01-01

    A procedure is suggested for evaluating matrix elements of an operator between wavefunctions in the coupled-cluster form. The use of the exponential ansatz leads to compact exponential expressions also for matrix elements. Algorithms are developed for summing all effects of one-particle clusters and certain chains of two-particle clusters (containing the well-known random-phase approximation as a subset). The treatment of one-particle perturbations in single valence states is investigated in detail. As examples the oscillator strength for the 2s-2p transition in Li as well as the hyperfine structure for the two states are studied and compared to earlier work.

  15. Nuclear g-factor measurement for the low-lying state in ^109Rh using On-line TDPAC technique and RF-IGISOL technique

    NASA Astrophysics Data System (ADS)

    Miyashita, Yuji; Ouchi, Hiroyuki; Izumi, Sayaka; Sasaki, Ayako; Sato, Nozomi; Tateoka, Miki; Hoshino, Sayo; Nagano, Tetsuya; Yamashita, Wataru; Yamazaki, Akiyoshi; Shimada, Kenzi; Ishida, Takashi; Wakui, Takashi; Shinozuka, Tsutomu; Tanigaki, Minoru

    2009-10-01

    To extend the studies on neutron-rich nuclei, we have developed an RF-IGISOL technique, which is combination of the gas catcher technique and the electrical field guiding technique with a large volume gas cell. As the first step to such approach, we are planning and trying the systematic measurement of g-factor in the neutron rich nuclei extracted as an radioactive beam from our RF-IGISOL at Tohoku University. The g-factor measurement for the low-lying state of ^109Rh (Ex = 225.98 keV, T1/2 = 1.66 μs) is the first on-line experiment with our RF-IGISOL system. The g-factor for this state has been determined to be g = 0.78 ^+0.17-0.03 μN by the on-line TDPAC method. In this contribution, the details of experimental results will be reported.

  16. Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydrides

    SciTech Connect

    Langhoff, S.R.; Pettersson, L.G.M.; Bauschlicher C.W. Jr.; Partridge, H.

    1987-01-01

    Spectroscopic parameters (D/sub e/,r/sub e/,..mu../sub e/) are determined for the second-row transition metal hydrides using large valence basis sets in conjunction with relativistic effective core potentials (RECPs). All-electron calculations are also performed for YH and AgH to calibrate the RECP results. Electron correlation is incorporated using singles-plus-doubles configuration interaction (SDCI), the coupled pair functional (CPF) method, and a modified version (MCPF) of CPF. Although similarities exist between the bonding in the first- and second-row transition metal hydrides, the greater overlap of the d orbitals in the second row with the hydrogen 1s orbital, tends to lead to larger dissociation energies and some changes in the relative ordering of the states. For example, the ground state of ZrH is predicted to be a /sup 2/..delta.. state whose bonding involves 4d--5s hybrid orbitals, whereas in TiH the ground state is a /sup 4/Phi state with primarily 4s--1s bonding. The bonding in the second-row transition metal hydrides involves a mixture of all three atomic asymptotes, 4d/sup n/5s/sup 2/, 4d/sup n//sup +1/5s/sup 1/, and 4d/sup n//sup +2/, whereas contribution from the 3d/sup n//sup +2/ asymptote is unimportant in the first-row TM hydrides. However, the bonding is generally much simpler to describe in the second-row as compared with the first-row TM hydrides, and the spectroscopic parameters are much less sensitive to the level of correlation treatment.

  17. Structure of low-lying states of {sup 10,11}C from proton elastic and inelastic scattering

    SciTech Connect

    Jouanne, C.; Lapoux, V.; Auger, F.; Alamanos, N.; Drouart, A.; Gillibert, A.; Lobo, G.; Musumarra, A.; Nalpas, L.; Pollacco, E.; Sida, J.-L.; Trotta, M.; Blumenfeld, Y.; Khan, E.; Suomijaervi, T.; Zerguerras, T.; Roussel-Chomaz, P.; Savajols, H.; Lagoyannis, A.; Pakou, A.

    2005-07-01

    To probe the ground state and transition densities, elastic and inelastic scattering on a proton target were measured in inverse kinematics for the unstable {sup 10}C and {sup 11}C nuclei at 45.3 and 40.6 MeV/nucleon, respectively. The detection of the recoil proton was performed by the MUST telescope array, in coincidence with a wall of scintillators for the quasiprojectile. The differential cross sections for elastic and inelastic scattering to the first excited states are compared to the optical model calculations performed within the framework of the microscopic nucleon-nucleus Jeukenne-Lejeune-Mahaux potential. Elastic scattering is sensitive to the matter-root-mean square radius found to be 2.42{+-}0.1 and 2.33{+-}0.1 fm, for {sup 10,11}C, respectively. The transition densities from cluster and mean-field models are tested, and the cluster model predicts the correct order of magnitude of cross sections for the transitions of both isotopes. Using the Bohr-Mottelson prescription, a profile for the {sup 10}C transition density from the 0{sup +} ground to the 2{sub 1}{sup +} state is deduced from the data. The corresponding neutron transition matrix element is extracted: M{sub n}=5.51{+-}1.09 fm{sup 2}.

  18. All-electron first principles calculations of the ground and some low-lying excited states of BaI.

    PubMed

    Miliordos, Evangelos; Papakondylis, Aristotle; Tsekouras, Athanasios A; Mavridis, Aristides

    2007-10-01

    The electronic structure of the heavy diatomic molecule BaI has been examined for the first time by ab initio multiconfigurational configuration interaction (MRCI) and coupled cluster (RCCSD(T)) methods. The effects of special relativity have been taken into account through the second-order Douglas-Kroll-Hess approximation. The construction of Omega(omega,omega) potential energy curves allows for the estimation of "experimental" dissociation energies (De) of the first few excited states by exploiting the accurately known De experimental value of the X2Sigma+ ground state. All states examined are of ionic character with a Mulliken charge transfer of 0.5 e- from Ba to I, and this is reflected to large dipole moments ranging from 6 to 11 D. Despite the inherent difficulties of a heavy system like BaI, our results are encouraging. With the exception of bond distances that on the average are calculated 0.05 A longer than the experimental ones, common spectroscopic parameters are in fair agreement with experiment, whereas De values are on the average 10 kcal/mol smaller. PMID:17850123

  19. Extensive spectroscopic calculations on 12 low-lying electronic states of AlN molecule including transition properties

    NASA Astrophysics Data System (ADS)

    Liu, Hui; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2014-05-01

    Using the CASSCF method followed by the internally contracted MRCI approach in combination with the correlation-consistent basis sets, the potential energy curves (PECs) are calculated for the X3Π, A3Σ-, B3Σ+, C3Π, E3Δ, a1Σ+, b1Π, c1Δ, d1Σ+, e1Π, 23Σ- and 33Σ- electronic states of AlN molecule for internuclear separations from 0.1 to 1.0 nm. All the electronic states correlate to the three dissociation channels, Al(2Pu) + N(4Su), Al(2Pu) + N(2Du) and Al(2Pu) + N(2Pu). Of these 12 electronic states, only the 23Σ- possesses the double well. The PECs determined by the internally contracted MRCI approach are corrected for size-extensivity errors by means of the Davidson correction. The convergent behavior of present calculations is observed with respect to the basis set and level of theory. The effect of core-valence correlation and scalar relativistic corrections on the spectroscopic parameters is discussed. Scalar relativistic correction calculations are performed by the third-order Douglas-Kroll Hamiltonian approximation at the level of cc-pVTZ basis set. Core-valence correlation corrections are included with a cc-pCVTZ basis set. All the PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated by fitting the first ten vibrational levels when available, which are obtained by solving the ro-vibrational Schrödinger equation with the Numerov's method. The spectroscopic parameters are compared with those reported in the literature. Excellent agreement is found between the present results and the measurements. Analyses show that the spectroscopic parameters reported in this paper can be expected to be reliably predicted ones. The Franck-Condon factors and radiative lifetimes of the transitions from the A3Σ-, B3Σ+, C3Π, a1Σ+ and b1Π electronic states to the ground state are calculated for several low vibrational levels, and some necessary discussion has been made.

  20. Double folding analysis of 3He elastic and inelastic scattering to low lying states on 90Zr, 116Sn and 208Pb at 270 MeV

    NASA Astrophysics Data System (ADS)

    Marwa, N. El-Hammamy

    2015-03-01

    The experimental data on elastic and inelastic scattering of 270 MeV 3He particles to several low lying states in 90Zr, 116Sn and 208Pb are analyzed within the double folding model (DFM). Fermi density distribution (FDD) of target nuclei is used to obtain real potentials with different powers. DF results are introduced into a modified DWUCK4 code to calculate the elastic and inelastic scattering cross sections. Two choices of potentials form factors are used; Woods Saxon (WS) and Woods Saxon Squared (WS2) for real potential, while the imaginary part is taken as phenomenological Woods Saxon (PWS) and phenomenological Woods Saxon Squared (PWS2). This comparison provides information about the similarities and differences of the models used in calculations.

  1. Optical absorptions of the low-lying states with higher angular momenta of a D{sup -} system in a spherical quantum dot

    SciTech Connect

    Xie Wenfang

    2013-01-31

    Optical absorptions of the low-lying states with higher angular momenta of the D{sup -} system in a spherical quantum dot (QD) with the Gaussian potential are studied by using the matrix diagonalisation method and the compact density-matrix approach. The linear, nonlinear third-order and total optical absorption coefficients are calculated for the {sup 1}P{sup -} {yields} {sup 1}D{sup +} and {sup 1}D{sup +} {yields} {sup 1}F{sup -} transitions. Numerical results for GaAs/Ga{sub 1-x}Al{sub x}As QDs are presented. The calculated results show that with increasing quantum numbers describing the angular momenta of transitions the optical absorption peaks shift towards lower energies and their intensities increase. (quantum dots)

  2. Effects of low-lying excitations on ground-state energy and energy gap of the Sherrington-Kirkpatrick model in a transverse field

    NASA Astrophysics Data System (ADS)

    Koh, Yang Wei

    2016-04-01

    We present an extensive numerical study of the Sherrington-Kirkpatrick model in a transverse field. Recent numerical studies of quantum spin glasses have focused on exact diagonalization of the full Hamiltonian for small systems (≈20 spins). However, such exact numerical treatments are difficult to apply on larger systems. We propose making an approximation by using only a subspace of the full Hilbert space spanned by low-lying excitations consisting of one-spin-flipped and two-spin-flipped states. The approximation procedure is carried out within the theoretical framework of the Hartree-Fock approximation and configuration interaction. Although not exact, our approach allows us to study larger system sizes comparable to that achievable by state-of-the-art quantum Monte Carlo simulations. We calculate two quantities of interest due to recent advances in quantum annealing, the ground-state energy and the energy gap between the ground and first excited states. For the energy gap, we derive a formula that enables it to be calculated using just the ground-state wave function, thereby circumventing the need to diagonalize the Hamiltonian. We calculate the scalings of the energy gap and the leading correction to the extensive part of the ground-state energy with system size, which are difficult to obtain with current methods.

  3. Ab initio study on the low-lying excited states of gas-phase PH(+) cation including spin-orbit coupling.

    PubMed

    Li, Xia; Zhang, Xiaomei; Yan, Bing

    2015-05-01

    Ab initio calculations have been performed on the low-lying excited and ground states of PH(+). The potential energy curves (PECs) of the Λ-S states were calculated with multi-reference configuration interaction (MRCI) method along with the basis sets at 5-ξ level. In order to improve the PECs, the Davidson(+Q) correction and the Scalar relativistic effect are included. The corresponding spectroscopic constants were determined and good agreements with the available measurement were found. The interactions of the A(2)Δ-(4)Π and 1(2)Σ(+)-(4)Π by the spin-orbit coupling (SOC) effect were well described by the spin-orbit matrix elements. The SOC effect makes the original 8 Λ-S states split into 15Ω states. The Ω=1/2 state generated from the X(2)Π state is confirmed to the ground Ω state. And the SOC splitting for the X(2)Π is calculated to be 294cm(-1). The SOC effect has large effect on the PECs of the A(2)Δ and 1(2)Σ(+) states, leading to much more shallow potential wells as well as potential barriers. The analysis of the wavefunction for the Ω states shows that the strong spin-orbit interaction exists near the crossing points of the PECs for the Λ-S states. The transition dipole moments (TDMs) of transitions A(2)Δ-X(2)Π and 1(2)Σ(-)-X(2)Π are evaluated with the MRCI wavefunction. Based on the TDMs along with the calculated Franck-Condon factors, the radiative lifetimes for the selected vibrational levels of A(2)Δ and 1(2)Σ(-) states are predicted at the microseconds (μs). Good agreement with the measurement shows that the lowest vibrational level for A(2)Δ state is almost uninfluenced by the perturbation via the SOC effect. PMID:25688687

  4. Ab initio study on the low-lying excited states of gas-phase PH+ cation including spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Li, Xia; Zhang, Xiaomei; Yan, Bing

    2015-05-01

    Ab initio calculations have been performed on the low-lying excited and ground states of PH+. The potential energy curves (PECs) of the Λ-S states were calculated with multi-reference configuration interaction (MRCI) method along with the basis sets at 5-ξ level. In order to improve the PECs, the Davidson(+Q) correction and the Scalar relativistic effect are included. The corresponding spectroscopic constants were determined and good agreements with the available measurement were found. The interactions of the A2Δ-4Π and 12Σ+-4Π by the spin-orbit coupling (SOC) effect were well described by the spin-orbit matrix elements. The SOC effect makes the original 8 Λ-S states split into 15 Ω states. The Ω = 1/2 state generated from the X2Π state is confirmed to the ground Ω state. And the SOC splitting for the X2Π is calculated to be 294 cm-1. The SOC effect has large effect on the PECs of the A2Δ and 12Σ+ states, leading to much more shallow potential wells as well as potential barriers. The analysis of the wavefunction for the Ω states shows that the strong spin-orbit interaction exists near the crossing points of the PECs for the Λ-S states. The transition dipole moments (TDMs) of transitions A2Δ-X2Π and 12Σ--X2Π are evaluated with the MRCI wavefunction. Based on the TDMs along with the calculated Franck-Condon factors, the radiative lifetimes for the selected vibrational levels of A2Δ and 12Σ- states are predicted at the microseconds (μs). Good agreement with the measurement shows that the lowest vibrational level for A2Δ state is almost uninfluenced by the perturbation via the SOC effect.

  5. Investigating nuclear shell structure in the vicinity of 78Ni: Low-lying excited states in the neutron-rich isotopes Zn,8280

    NASA Astrophysics Data System (ADS)

    Shiga, Y.; Yoneda, K.; Steppenbeck, D.; Aoi, N.; Doornenbal, P.; Lee, J.; Liu, H.; Matsushita, M.; Takeuchi, S.; Wang, H.; Baba, H.; Bednarczyk, P.; Dombradi, Zs.; Fulop, Zs.; Go, S.; Hashimoto, T.; Honma, M.; Ideguchi, E.; Ieki, K.; Kobayashi, K.; Kondo, Y.; Minakata, R.; Motobayashi, T.; Nishimura, D.; Otsuka, T.; Otsu, H.; Sakurai, H.; Shimizu, N.; Sohler, D.; Sun, Y.; Tamii, A.; Tanaka, R.; Tian, Z.; Tsunoda, Y.; Vajta, Zs.; Yamamoto, T.; Yang, X.; Yang, Z.; Ye, Y.; Yokoyama, R.; Zenihiro, J.

    2016-02-01

    The low-lying level structures of nuclei in the vicinity of 78Ni were investigated using in-beam γ -ray spectroscopy to clarify the nature of the nuclear magic numbers Z =28 and N =50 in systems close to the neutron drip line. Nucleon knockout reactions were employed to populate excited states in 80Zn and 82Zn. A candidate for the 41+ level in 80Zn was identified at 1979(30) keV, and the lifetime of this state was estimated to be 136-67+92 ps from a line-shape analysis. Moreover, the energy of the 21+ state in 82Zn is reported to lie at 621(11) keV. The large drop in the 21+ energy at 82Zn indicates the presence of a significant peak in the E (21+) systematics at N =50 . Furthermore, the E (41+) /E (21+) and B (E 2 ;41+→21+) /B (E 2 ;21+→0g.s . +) ratios in 80Zn were deduced to be 1.32 (3 ) and 1 .12-60+80 , respectively. These results imply that 80Zn can be described in terms of two-proton configurations with a 78Ni core and are consistent with a robust N =50 magic number along the Zn isotopic chain. These observations, therefore, indicate a persistent N =50 shell closure in nuclei far from the line of β stability, which in turn suggests a doubly magic structure for 78Ni.

  6. Ab initio calculations on SF2 and its low-lying cationic states: Anharmonic Franck-Condon simulation of the uv photoelectron spectrum of SF2

    NASA Astrophysics Data System (ADS)

    Lee, Edmond P. F.; Mok, Daniel K. W.; Chau, Foo-tim; Dyke, John M.

    2006-09-01

    Geometry optimization calculations were carried out on the X˜A11 state of SF2 and the X˜B12, ÃA12, B˜B22, C˜B22, D˜A12, and ẼA22 states of SF2+ employing the restricted-spin coupled-cluster single-double plus perturbative triple excitation [RCCSD(T)] method and basis sets of up to the augmented correlation-consistent polarized quintuple-zeta [aug-cc-pV(5+d )Z] quality. Effects of core electron (S 2s22p6 and F 1s2 electrons) correlation and basis set extension to the complete basis set limit on the computed minimum-energy geometries and relative electronic energies (adiabatic and vertical ionization energies) were investigated. RCCSD(T) potential energy functions (PEFs) were calculated for the X˜A11 state of SF2 and the low-lying states of SF2+ listed above employing the aug-cc-pV(5+d )Z and aug-cc-pV5Z basis sets for S and F, respectively. Anharmonic vibrational wave functions of these neutral and cationic states of SF2, and Franck-Condon (FC) factors of the lowest four one-electron allowed neutral photoionizations were computed employing the RCCSD(T) PEFs. Calculated FC factors with allowance for Duschinsky rotation and anharmonicity were used to simulate the first four photoelectron bands of SF2. The agreement between the simulated and observed first bands in the HeI photoelectron spectrum reported by de Leeuw et al. [Chem. Phys. 34, 287 (1978)] is excellent. Our calculations largely support assignments made by de Leeuw et al. on the higher ionization energy bands of SF2.

  7. An ab initio investigation of the ground and low-lying singlet and triplet electronic states of XNO{sub 2} and XONO (X = Cl, Br, and I)

    SciTech Connect

    Peterson, Kirk A.; Francisco, Joseph S.

    2014-01-28

    A systematic ab initio treatment of the nitryl halides (XNO{sub 2}) and the cis- and trans- conformers of the halide nitrites (XONO), where X = Cl, Br, and I, have been carried out using highly correlated methods with sequences of correlation consistent basis sets. Equilibrium geometries and harmonic frequencies have been accurately calculated in all cases at the explicitly correlated CCSD(T)-F12b level of theory, including the effects of core-valence correlation for the former. Where experimental values are available for the equilibrium structures (ClNO{sub 2} and BrNO{sub 2}), the present calculations are in excellent agreement; however, the X-O distances are slightly too long by about 0.01 Å due to missing multireference effects. Accurate predictions for the iodine species are made for the first time. The vertical electronic excitation spectra have been calculated using equation-of-motion coupled cluster methods for the low-lying singlet states and multireference configuration interaction for both singlet and triplet states. The latter also included the effects of spin-orbit coupling to provide oscillator strengths for the ground state singlet to excited triplet transitions. While for ClNO{sub 2} the transitions to excited singlet states all occur at wavelengths shorter than 310 nm, there is one longer wavelength singlet transition in BrNO{sub 2} and two in the case of INO{sub 2}. The long wavelength tail in the XNO{sub 2} species is predicted to be dominated by transitions to triplet states. In addition to red-shifting from X = Cl to I, the triplet transitions also increase in oscillator strength, becoming comparable to many of the singlet transitions in the case of INO{sub 2}. Hence in particular, the latter species should be very photolabile. Similar trends are observed and reported for the halogen nitrites, many of which for the first time.

  8. Ab initio MRCI + Q calculations on the low-lying excited states of the MgBr radical including spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Wu, Dong-lan; Tan, Bin; Wen, Yu-feng; Zeng, Xue-feng; Xie, An-dong; Yan, Bing

    2016-05-01

    Accurate theoretical calculations on the MgBr radical have been carried out by using the high-level relativistic multireference configuration interaction method with Davidson correction (MRCI + Q) using correlation-consistent Quintuple-ζ quality basis set. The potential energy curves (PECs) of the 14 Λ-S states of MgBr have been computed. In order to improve the PECs, the core-valence correlation, scalar relativistic effect, and spin-orbit coupling effect are taken into account in the computations. The spectroscopic constants of the bound states have been determined from the computed PECs. The results of the ground state X2Σ+ and the first excited state A2Π are in good agreement with those from the available experiments, while spectroscopic constants of the other electronic states are firstly reported. The low-lying ion-pair state B2Σ+ correlated to ion-pair dissociation limit Mg+ (2Sg) + Br- (1Sg) is characterized. The permanent dipole moments (PDMs) of Λ-S states and the R-dependent spin-orbit (SO) matrix elements are computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the changes of the electronic configurations near the avoided crossing point. After taking the SOC effect into account, the 14 Λ-S states split into 30 Ω states, and the SOC splitting for the A2Π is calculated to be 102.58 cm- 1. The SOC effect, leading to the double-well potential of the Ω = (3)1/2 state, is found to be substantial for MgBr. In order to further illustrate the SOC effect and the avoided crossing phenomenon of the PECs, the Λ-S compositions in the Ω state wavefunctions are analyzed in detail. Finally, the transition dipole moments (TDMs) of several transitions from upper Ω states to the ground X2Σ+1/2 state and the corresponding radiative lifetimes have been studied. It is shown that the (1)3/2-X2Σ+1/2 and (2)3/2-X2Σ+1/2 are particularly important to the observed transitions A2Π-X2Σ+ and C2Π-X2Σ+. The

  9. Ab initio MRCI+Q calculations on the low-lying excited states of the MgBr radical including spin-orbit coupling.

    PubMed

    Wu, Dong-Lan; Tan, Bin; Wen, Yu-Feng; Zeng, Xue-Feng; Xie, An-Dong; Yan, Bing

    2016-05-15

    Accurate theoretical calculations on the MgBr radical have been carried out by using the high-level relativistic multireference configuration interaction method with Davidson correction (MRCI+Q) using correlation-consistent Quintuple-ζ quality basis set. The potential energy curves (PECs) of the 14 Λ-S states of MgBr have been computed. In order to improve the PECs, the core-valence correlation, scalar relativistic effect, and spin-orbit coupling effect are taken into account in the computations. The spectroscopic constants of the bound states have been determined from the computed PECs. The results of the ground state X(2)Σ(+) and the first excited state A(2)Π are in good agreement with those from the available experiments, while spectroscopic constants of the other electronic states are firstly reported. The low-lying ion-pair state B(2)Σ(+) correlated to ion-pair dissociation limit Mg(+) ((2)Sg)+Br(-) ((1)Sg) is characterized. The permanent dipole moments (PDMs) of Λ-S states and the R-dependent spin-orbit (SO) matrix elements are computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the changes of the electronic configurations near the avoided crossing point. After taking the SOC effect into account, the 14 Λ-S states split into 30Ω states, and the SOC splitting for the A(2)Π is calculated to be 102.58cm(-1). The SOC effect, leading to the double-well potential of the Ω=(3)1/2 state, is found to be substantial for MgBr. In order to further illustrate the SOC effect and the avoided crossing phenomenon of the PECs, the Λ-S compositions in the Ω state wavefunctions are analyzed in detail. Finally, the transition dipole moments (TDMs) of several transitions from upper Ω states to the ground X(2)Σ(+)1/2 state and the corresponding radiative lifetimes have been studied. It is shown that the (1)3/2-X(2)Σ(+)1/2 and (2)3/2-X(2)Σ(+)1/2 are particularly important to the observed transitions A(2)Π-X(2)

  10. Spectroscopic properties of the low-lying electronic states of RbHen (n = 1, 2) and their comparison with lighter alkali metal-helium systems

    NASA Astrophysics Data System (ADS)

    Chattopadhyay, Anjan

    2012-02-01

    Ab initio-based configuration interaction studies on RbHe and He-Rb-He have explored some key features of the low-lying electronic states of these van der Waals systems. The radiative lifetime of the Rb*He exciplex has been calculated to be around 24.5 ns, which is slightly higher than the HeRb*He lifetime (˜20 ns) and lower than the atomic fluorescence lifetime of Rb, by roughly 3.5 ns. Better exciplex stability of the symmetric triatomic system is evidenced by its higher binding energy value in comparison to the diatomic system by a substantial margin. BSSE-corrected spin-orbit calculations of RbHe have predicted a potential barrier of the 12Π1/2 state with a height of 15 cm-1 and width of 2.57 Å. The 2Πu state of the triatomic molecule shows a conical intersection of its Renner-Teller components (12A1 and 12B2) near a 99° bond angle along the bending path. Their unstable higher excited states (12Σ+1/2 or 12Σ+g,1/2) can trigger the pumping of the blue side of the ns2S1/2 → np2P3/2 transition, and this may eventually lead to the np2P1/2 →ns2S1/2 lasing transition. The broad fluorescence band with a peak near 11 900 cm-1 is found to arise from the 12Π3/2-X2Σ+1/2 transition of RbHe.

  11. Geometries and electronic structures of the ground and low-lying excited states of FeCO: An ab initio study

    NASA Astrophysics Data System (ADS)

    Hirano, Tsuneo; Okuda, Rei; Nagashima, Umpei; Jensen, Per

    2012-12-01

    FeCO is a molecule of astrophysical interest. We report here theoretical calculations of its geometrical parameters, electronic structures, and molecular constants (such as dipole moment and spin-orbit coupling constant) in the electronic ground state tilde{X}3Σ - and the low-lying triplet and quintet excited states. The calculations were made at the MR-SDCI+Q_DK3/[5ZP ANO-RCC (Fe, C, O)] and MR-AQCC_DK3/[5ZP ANO-RCC (Fe, C, O)] levels of theory. A multi-reference calculation was required to describe correctly the wavefunctions of all states studied. For all triplet states, the σ-donation through the 10σ molecular orbital (MO) as well as the π-back-donation through the 4π MO are observed, and the dipole moment vector points from O toward Fe as expected. However, in the excited quintet states 5Π, 5Φ, and 5Δ, the almost negligible contribution of Fe 4s to the 10σ MO makes the dipole moment vector point from Fe toward O, i.e., in the same direction as in CO. In the tilde{X}3Σ - state, the electron provided by the σ-donation through the 10σ MO is shared between the Fe atom and the C end of the CO residue to form a coordinate-covalent Fe-C bond. In the tilde{a}5Σ - state (the high-spin counterpart of tilde{X}3Σ -), the σ-donation through the 10σ MO is not significant and so the Fe-C bond is rather ionic. The π-back-donation through the 4π MO is found to be of comparable importance in the two electronic states; it has a slightly larger magnitude in the tilde{X}3Σ - state. The difference in the molecular properties of the low-spin tilde{X}3Σ - and the high-spin tilde{a}5Σ - states can be understood in terms of the dynamical electron correlation effects.

  12. Ab initio calculations on SCl2 and low-lying cationic states of SCl2+: Franck-Condon simulation of the UV photoelectron spectrum of SCl2

    NASA Astrophysics Data System (ADS)

    Mok, Daniel K. W.; Chau, Foo-tim; Lee, Edmond P. F.; Dyke, John M.

    2006-09-01

    Geometry optimization calculations were carried out on the X˜A11 state of SCl2 and the X˜B12, ÃB22, B˜A12, C˜A12, D˜A22, and ẼB22 states of SCl2+ at the restricted-spin coupled-cluster single-double plus perturbative triple excitation [RCCSD(T)] level with basis sets of up to the augmented correlation-consistent polarized quintuple-zeta [aug-cc-pV(5+d )Z] quality. Effects of core electron correlation, basis set extension to the complete basis set limit, and relativistic contributions on computed minimum-energy geometrical parameters and/or relative electronic energies were also investigated. RCCSD(T) potential energy functions (PEFs) were calculated for the X˜A11 state of SCl2 and the low-lying states of SCl2+ listed above employing the aug-cc-pV(5+d )Z basis set. Anharmonic vibrational wave functions of these neutral and cationic states of SCl2, and Franck-Condon (FC) factors of the lowest four one-electron allowed neutral photoionizations were computed employing the RCCSD(T )/aug-cc-pV(5+d)Z PEFs. Calculated FC factors with allowance for the Duschinsky rotation and anharmonicity were used to simulate the first four photoelectron (PE) bands of SCl2. The agreement between simulated and observed He I PE spectra reported by Colton et al. [J. Electron Spectrosc. Relat. Phenom. 3, 345 (1974)] and Solouki et al. [Chem. Phys. Lett. 26, 20 (1974)] is excellent. However, our FC spectral simulations indicate that the first observed vibrational component in the first PE band of SCl2 is a "hot" band arising from the SCl2+X˜B12(0,0,0)←SCl2X˜A11(1,0,0) ionization. Consequently, the experimental adiabatic ionization energy of SCl2 is revised to 9.55±0.01eV, in excellent agreement with results obtained from state-of-the-art ab initio calculations in this work.

  13. Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? A case study of aluminum doped silicon clusters

    NASA Astrophysics Data System (ADS)

    Karamanis, P.; Marchal, R.; Carbonnierre, P.; Pouchan, C.

    2012-12-01

    The (hyper)polarizabilities of the global minima and of low lying isomers of ground doped aluminum clusters of the AlSin type (n=3-9) have been studied within the density functional framework. Our results show that the polarizabilities and first hyperpolarizabilities per atom of these doped Al doped clusters rabidly degrease with the cluster size. Also by tracing a significant number of stable low lying isomers we demonstrate that both the average values of the mean polarizabilities per atom and of the total fist hyperpolarizabilities of those species follow closely the evolution that is observed in the case of their ground state structures.

  14. Exploring the nature of low-lying excited-states in molecular crystals from many-body perturbation theory beyond the Tamm-Dancoff Approximation

    NASA Astrophysics Data System (ADS)

    Rangel, Tonatiuh; Sharifzadeh, Sahar; Rinn, Andre; da Jornada, Felipe H.; Shao, Meiyue; Witte, Gregor; Yang, Chao; Louie, Steven G.; Chatterjee, Sangaam; Kronik, Leeor; Neaton, Jeffrey B.

    Organic semiconductors have attracted attention due to their potential for optoelectronics and novel phenomena, such as singlet fission. Here, we use many-body perturbation theory to simulate neutral excitations in acene and perylene crystals. By diagonalizing the full Bethe-Salpether (BSE) Hamiltonian beyond the Tamm Dancoff approximation (TDA), we find that both low-lying excitation energies and oscillator strengths are in improved agreement with experiments relative to the TDA. We characterize the low-lying excitons, focusing in the degree of charge-transfer and spatial delocalization, connecting their relevance to singlet fission. For perylene, we find overall good agreement with absorption measurements, and we see evidence for the formation of an ``exciton-polariton'' band in β-perylene. This work is supported by the DOE.

  15. Rotational Spectroscopy as a Tool to Investigate Interactions Between Vibrational Polyads in Symmetric Top Molecules: Low-Lying States v_8 ≤ 2 OF Methyl Cyanide

    NASA Astrophysics Data System (ADS)

    Müller, Holger S. P.; Ordu, Matthias H.; Lewen, Frank; Brown, Linda; Drouin, Brian; Pearson, John; Sung, Keeyoon; Kleiner, Isabelle; Sams, Robert

    2015-06-01

    Rotational and rovibrational spectra of methyl cyanide were recorded to analyze interactions in low-lying vibrational states and to construct line lists for radio astronomical observations as well as for infrared spectroscopic investigations of planetary atmospheres. The rotational spectra cover large portions of the 36-1627~GHz region. In the infrared (IR), a spectrum was recorded for this study in the region of 2ν_8 around 717~cm-1 with assignments covering 684-765~cm-1. Additional spectra in the ν _8 region were used to validate the analysis. Using ν _8 data as well as spectroscopic parameters for v_4 = 1, v_7 = 1, and v_8 = 3 from previous studies, we analyzed rotational data involving v = 0, v_8 = 1, and v_8 = 2 up to high J and K quantum numbers. We analyzed a strong Δ v_8 = ± 1, Δ K = 0, Δ l = ±3 Fermi resonance between v_8 = 1-1 and v_8 = 2+2 at K = 14 and obtained preliminary results for two further Fermi resonances between v_8 = 2 and 3. We also found resonant Δ v_8 = ± 1, Δ K = ∓ 2, Δ l = ± 1 interactions between v_8 = 1 and 2 and present the first detailed analysis of such a resonance between v_8 = 0 and 1. We discuss the impact of this analysis on the v_8 = 1 and 2 as well as on the axial v = 0 parameters and compare selected CH_3CN parameters with those of CH_3CCH and CH_3NC. We evaluated transition dipole moments of ν _8, 2ν _8 - ν _8, and 2ν _8 for remote sensing in the IR. Part of this work was carried out at the Jet Propulsion Laboratory under contract with the National Aeronautics and Space Administration. M. Koivusaari et al., J. Mol. Spectrosc. 152 (1992) 377-388. A.-M. Tolonen et al., J. Mol. Spectrosc. 160 (1993) 554-565.

  16. Octupole correlations in low-lying states of 150Nd and 150Sm and their impact on neutrinoless double-β decay

    NASA Astrophysics Data System (ADS)

    Yao, J. M.; Engel, J.

    2016-07-01

    We present a generator-coordinate calculation, based on a relativistic energy-density functional, of the low-lying spectra in the isotopes 150Nd and 150Sm and of the nuclear matrix element that governs the neutrinoless double-β decay of the first isotope to the second. We carefully examine the impact of octupole correlations on both nuclear structure and the double-β decay matrix element. Octupole correlations turn out to reduce quadrupole collectivity in both nuclei. Shape fluctuations, however, dilute the effects of octupole deformation on the double-β decay matrix element, so that the overall octupole-induced quenching is only about 7 % .

  17. Assessment of the accuracy of shape-consistent relativistic effective core potentials using multireference spin-orbit configuration interaction singles and doubles calculations of the ground and low-lying excited states of U(4+) and U(5+).

    PubMed

    Beck, Eric V; Brozell, Scott R; Blaudeau, Jean-Philippe; Burggraf, Larry W; Pitzer, Russell M

    2009-11-12

    Multireference spin-orbit configuration interaction calculations were used to determine the accuracy of 60-, 68-, and 78-electron shape-consistent relativistic effective core potentials (RECPs) for uranium V and VI ground and low-lying excited states. Both 5f(n) and (5f6d)(n), (n = 1, 2) reference spaces were investigated using correlation-consistent double-zeta quality basis sets. Accuracy was assessed against gas-phase experimental spectra. The 68-electron RECP calculations yielded low relative and rms errors and predicted the empirical ordering of states most consistently. PMID:19888778

  18. Low-lying excitations in 72Ni

    NASA Astrophysics Data System (ADS)

    Morales, A. I.; Benzoni, G.; Watanabe, H.; 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-Hoyborg, V.; Momiyama, S.; Napoli, D. R.; Niikura, M.; Orlandi, R.; Sakurai, H.; Sahin, E.; Sohler, D.; Shaffner, H.; Taniuchi, R.; Taprogge, J.; Vajta, Zs.; Valiente-Dobón, J. J.; Wieland, O.; Yalcinkaya, M.

    2016-03-01

    Low-lying excited states in 72Ni have been investigated in an in-flight fission experiment at the RIBF facility of the RIKEN Nishina Center. The combination of the state-of-the-art BigRIPS and EURICA setups has allowed for a very accurate study of the β decay from 72Co to 72Ni, and has provided first experimental information on the decay sequence 72Fe→72Co→72Ni and on the delayed neutron-emission branch 73Co→72Ni . Accordingly, we report nearly 60 previously unobserved γ transitions which deexcite 21 new levels in 72Ni. Evidence for the location of the so-sought-after (42+) ,(62+) , and (81+) seniority states is provided. As well, the existence of a low-spin β -decaying isomer in odd-odd neutron-rich Co isotopes is confirmed for mass A =72 . The new experimental information is compared to simple shell-model calculations including only neutron excitations across the f p g shells. It is shown that, in general, the calculations reproduce well the observed states.

  19. The origin of unequal bond lengths in the C̃ (1)B2 state of SO2: Signatures of high-lying potential energy surface crossings in the low-lying vibrational structure.

    PubMed

    Park, G Barratt; Jiang, Jun; Field, Robert W

    2016-04-14

    The C̃ (1)B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. The asymmetry in the potential energy surface is expressed as a staggering in the energy levels of the ν3(') progression. We have recently made the first observation of low-lying levels with odd quanta of v3('), which allows us-in the current work-to characterize the origins of the level staggering. Our work demonstrates the usefulness of low-lying vibrational level structure, where the character of the wavefunctions can be relatively easily understood, to extract information about dynamically important potential energy surface crossings that occur at much higher energy. The measured staggering pattern is consistent with a vibronic coupling model for the double-minimum, which involves direct coupling to the bound 2 (1)A1 state and indirect coupling with the repulsive 3 (1)A1 state. The degree of staggering in the ν3(') levels increases with quanta of bending excitation, which is consistent with the approach along the C̃ state potential energy surface to a conical intersection with the 2 (1)A1 surface at a bond angle of ∼145°. PMID:27083727

  20. The origin of unequal bond lengths in the C1B2 state of SO2: Signatures of high-lying potential energy surface crossings in the low-lying vibrational structure

    DOE PAGESBeta

    Park, G. Barratt; Jiang, Jun; Field, Robert W.

    2016-04-14

    Here the C1B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. The asymmetry in the potential energy surface is expressed as a staggering in the energy levels of the v'3 progression. We have recently made the first observation of low-lying levels with odd quanta of v'3, which allows us--in the current work--to characterize the origins of the level staggering. Our work demonstrates the usefulness of low-lying vibrational level structure, where the character of the wavefunctions can be relatively easily understood, to extract information about dynamicallymore » important potential energy surface crossings that occur at much higher energy. The measured staggering pattern is consistent with a vibronic coupling model for the double-minimum, which involves direct coupling to the bound 2 1A1 state and indirect coupling with the repulsive 3 1A1 state. The degree of staggering in the v'3 levels increases with quanta of bending excitation, which is consistent with the approach along the C state potential energy surface to a conical intersection with the 2 1A1 surface at a bond angle of ~145°.« less

  1. The origin of unequal bond lengths in the C ˜ 1B2 state of SO2: Signatures of high-lying potential energy surface crossings in the low-lying vibrational structure

    NASA Astrophysics Data System (ADS)

    Park, G. Barratt; Jiang, Jun; Field, Robert W.

    2016-04-01

    The C ˜ 1B2 state of SO2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. The asymmetry in the potential energy surface is expressed as a staggering in the energy levels of the ν3' progression. We have recently made the first observation of low-lying levels with odd quanta of v3', which allows us—in the current work—to characterize the origins of the level staggering. Our work demonstrates the usefulness of low-lying vibrational level structure, where the character of the wavefunctions can be relatively easily understood, to extract information about dynamically important potential energy surface crossings that occur at much higher energy. The measured staggering pattern is consistent with a vibronic coupling model for the double-minimum, which involves direct coupling to the bound 2 1A1 state and indirect coupling with the repulsive 3 1A1 state. The degree of staggering in the ν3' levels increases with quanta of bending excitation, which is consistent with the approach along the C ˜ state potential energy surface to a conical intersection with the 2 1A1 surface at a bond angle of ˜145°.

  2. An improved model electronic Hamiltonian for potential energy surfaces and spin−orbit couplings of low-lying d−d states of [Fe(bpy){sub 3}]{sup 2+}

    SciTech Connect

    Iuchi, Satoru Koga, Nobuaki

    2014-01-14

    With the aim of exploring excited state dynamics, a model electronic Hamiltonian for several low-lying d−d states of [Fe(bpy){sub 3}]{sup 2+} complex [S. Iuchi, J. Chem. Phys. 136, 064519 (2012)] is refined using density-functional theory calculations of singlet, triplet, and quintet states as benchmarks. Spin−orbit coupling elements are also evaluated within the framework of the model Hamiltonian. The accuracy of the developed model Hamiltonian is determined by examining potential energies and spin−orbit couplings at surface crossing regions between different spin states. Insights into the potential energy surfaces around surface crossing regions are also provided through molecular dynamics simulations. The results demonstrate that the constructed model Hamiltonian can be used for studies on the d−d excited state dynamics of [Fe(bpy){sub 3}]{sup 2+}.

  3. Ab initio studies of low-lying 3Sigma(-), 3Pi, and 5Sigma(-) states of NH. I - Potential curves and dipole moment functions

    NASA Technical Reports Server (NTRS)

    Goldfield, Evelyn M.; Kirby, Kate P.

    1987-01-01

    Configuration interaction wave functions, potential energy curves, and dipole moment functions have been calculated for the four lowest 3Sigma(-) and the three lowest 3Pi states and 5Sigma(-) states of NH. The electronic wave functions were constructed to give a balanced description of valence-Rydberg interactions. Two repulsive states have been identified as important photodissociation pathways. Spectroscopic constants are presented for the bound states, and results are compared to other theoretical and experimental work. The possible predissociation of the A 3Pi state by the 1 5Sigma(-) state is discussed.

  4. Ab initio MRCI+Q study on the low-lying excited states of the PBr radical including spin-orbit coupling†

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaomei; Liu, Xiaoting; Liang, Guiying; Shi, Dandan; Li, Rui; Liu, Xueshen; Xu, Haifeng; Yan, Bing

    2015-11-01

    High-level ab initio calculations have been performed on the PBr radical by using multi-reference configuration interaction method plus Davidson correction (+Q) with correlation-consistent quadruple-ζ quality basis set. The potential energy curves (PECs) of the 22 Λ-S states of PBr have been obtained, most of which are reported for the first time. From the PECs of the bound states, the spectroscopic constants have been determined, in good agreement with the experimental results where available. Due to the large state density, there exhibits complicated interactions in the electronic excited states of PBr. The possible interactions by the spin-orbit coupling (SOC) effect have been discussed based on the evaluated R-dependent spin-orbit matrix elements. The 51 Ω states, generating from the 22 Λ-S states after taking SOC into account, have been computed. The Λ-S component analysis of the wavefunctions for the Ω states indicates the strong interaction of the Λ-S states especially at the avoided crossing points and near the dissociation limits. Finally, the transition dipole moments of several transitions arising from upper Ω states to the X10+ and X21 states and the corresponding radiative lifetimes have been studied. Our calculation results provide new information that should be valuable for further experimental studies on the electronic excited states of the PBr radical.

  5. Low lying states in {sup 153}Ho and {sup 157}Tm from electron capture and {beta}{sup +} decay of {sup 153}Er and {sup 157}Yb

    SciTech Connect

    Xu, S.; Xie, Y.; Pan, Q.; Luo, Y.; Zhang, C.; Zhang, J.; Wang, Y.; Zhang, X.; Gu, J.; Ge, Y.; Yin, X.; Wang, C.; Xing, Z.; Chen, X.

    1996-09-01

    A detailed discussion and supplemental experimental information on the electron capture and {beta}{sup +} decay schemes of {sup 153}Er and {sup 157}Yb proposed in our previous publications are included. The three-quasiparticle state and single-proton states assigned to {sup 153}Ho have been reproduced by a shell model calculation. The extracted quenching factor for the three-quasiparticle state was determined to be 10. The existence of the two bands in {sup 157}Tm has been explained by a triaxial deformation of the ground state of this nucleus. The experimental evidence from systematic behavior of the compiled low-energy levels indicates that the ground-state shapes change from spherical to deformed between neutron numbers {ital N}=86 and 88 in both the odd Ho and odd Tm isotopic chains. {copyright} {ital 1996 The American Physical Society.}

  6. High resolution photoelectron imaging of UO- and UO2- and the low-lying electronic states and vibrational frequencies of UO and UO2

    NASA Astrophysics Data System (ADS)

    Czekner, Joseph; Lopez, Gary V.; Wang, Lai-Sheng

    2014-12-01

    We report a study of the electronic and vibrational structures of the gaseous uranium monoxide and dioxide molecules using high-resolution photoelectron imaging. Vibrationally resolved photoelectron spectra are obtained for both UO- and UO2-. The spectra for UO2- are consistent with, but much better resolved than a recent study using a magnetic-bottle photoelectron analyzer [W. L. Li et al., J. Chem. Phys. 140, 094306 (2014)]. The electron affinity (EA) of UO is reported for the first time as 1.1407(7) eV, whereas a much more accurate EA is obtained for UO2 as 1.1688(6) eV. The symmetric stretching modes for the neutral and anionic ground states, and two neutral excited states for UO2 are observed, as well as the bending mode for the neutral ground state. These vibrational frequencies are consistent with previous experimental and theoretical results. The stretching vibrational modes for the ground state and one excited state are observed for UO. The current results for UO and UO2 are compared with previous theoretical calculations including relativistic effects and spin-orbit coupling. The accurate experimental data reported here provide more stringent tests for future theoretical methods for actinide-containing species.

  7. High resolution photoelectron imaging of UO(-) and UO2(-) and the low-lying electronic states and vibrational frequencies of UO and UO2.

    PubMed

    Czekner, Joseph; Lopez, Gary V; Wang, Lai-Sheng

    2014-12-28

    We report a study of the electronic and vibrational structures of the gaseous uranium monoxide and dioxide molecules using high-resolution photoelectron imaging. Vibrationally resolved photoelectron spectra are obtained for both UO(-) and UO2(-). The spectra for UO2(-) are consistent with, but much better resolved than a recent study using a magnetic-bottle photoelectron analyzer [W. L. Li et al., J. Chem. Phys. 140, 094306 (2014)]. The electron affinity (EA) of UO is reported for the first time as 1.1407(7) eV, whereas a much more accurate EA is obtained for UO2 as 1.1688(6) eV. The symmetric stretching modes for the neutral and anionic ground states, and two neutral excited states for UO2 are observed, as well as the bending mode for the neutral ground state. These vibrational frequencies are consistent with previous experimental and theoretical results. The stretching vibrational modes for the ground state and one excited state are observed for UO. The current results for UO and UO2 are compared with previous theoretical calculations including relativistic effects and spin-orbit coupling. The accurate experimental data reported here provide more stringent tests for future theoretical methods for actinide-containing species. PMID:25554146

  8. Laser spectroscopy of jet-cooled NiF: Application of Hougen's approximate model for the low-lying electronic states

    NASA Astrophysics Data System (ADS)

    Arsenault, D. L.; Tokaryk, D. W.; Adam, A. G.; Linton, C.

    2016-06-01

    We have taken laser-induced fluorescence spectra of jet-cooled nickel monofluoride formed in a laser-ablation molecular beam source. Dispersed-fluorescence spectroscopy confirms predictions by Hougen (2011) that the parity assignments of levels in the Ω = 1 / 2 state 1570 cm-1 above the ground state should be reversed from those given in Krouti et al. (2002). The quality of the high-resolution spectra was sufficient to measure the [22.9]1.5-X1.5 band for five isotopologues of nickel and the [22.9]1.5-[0.25]0.5 band for molecules containing 58Ni and 60Ni. The spectral line positions for each isotopologue were fit to the Hamiltonian model given by Hougen, which was extended to allow for calculation of the parity-splitting parameter in the ground state.

  9. Low-lying {sup 3}P{sup o} and {sup 3}S{sup e} states of Rb{sup -}, Cs{sup -}, and Fr{sup -}

    SciTech Connect

    Bahrim, C.; Thumm, U.

    2000-02-01

    Our Dirac R-matrix calculations suggest that none of the heavy alkali-metal negative ions, Rb, Cs, and Fr, has an excited bound state. Their lowest excited state appears to be a multiplet of {sup 3}P{sub J}{sup o}-shape resonances, the J=1 component of which was recently observed in photodetachment experiments on Cs{sup -}. We analyze these {sup 3}P{sub J}{sup o} and the {sup 3}S{sup e} excited negative ion states in partial and converged total scattering cross sections for slow electrons with incident kinetic energies below 120 meV. Our results are in excellent agreement with available experimental data. We also propose a new value for the electron affinity of Fr, provide the scattering length for electronic collisions with Rb, Cs, and Fr, and discuss the nuclear charge dependence of relativistic effects in the resonance profiles. (c) 2000 The American Physical Society.

  10. Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH

    NASA Astrophysics Data System (ADS)

    DeYonker, Nathan J.; Li, Se; Yamaguchi, Yukio; Schaefer, Henry F.; Crawford, T. Daniel; King, Rollin A.; Peterson, Kirk A.

    2005-06-01

    The equilibrium structures and physical properties of the X˜Σ+1 linear electronic states, linear excited singlet and triplet electronic states of hydroboron monoxide (HBO) (ÃΣ-1, B˜Δ1, ãΣ+3, and b˜Δ3) and boron hydroxide (BOH) (ÃΣ+1, B˜Π1, and b˜Π3), and their bent counterparts (HBO ãA'3, b˜A″3, ÃA″1, B˜A'1 and BOH X˜A'1, b˜A'3, c˜A″3, ÃA'1, B˜A'1, C˜A″1) are investigated using excited electronic state ab initio equation-of-motion coupled-cluster (EOM-CC) methods. A new implementation of open-shell EOM-CC including iterative partial triple excitations (EOM-CC3) was tested. Coupled-cluster wave functions with single and double excitations (CCSD), single, double, and iterative partial triple excitations (CC3), and single, double, and full triple excitations (CCSDT) are employed with the correlation-consistent quadruple and quintuple zeta basis sets. The linear HBO X˜Σ+1 state is predicted to lie 48.3kcalmol-1 (2.09eV) lower in energy than the BOH X˜Σ+1 linear stationary point at the CCSDT level of theory. The CCSDT BOH barrier to linearity is predicted to lie 3.7kcalmol-1 (0.16eV). With a harmonic zero-point vibrational energy correction, the HBO X˜Σ+1-BOHX˜A'1 energy difference is 45.2kcalmol-1 (1.96eV). The lowest triplet excited electronic state of HBO, ãA'3, has a predicted excitation energy (Te) of 115kcalmol-1 (4.97eV) from the HBO ground state minimum, while the lowest-bound BOH excited electronic state, b˜A'3, has a Te of 70.2kcalmol-1 (3.04eV) with respect to BOH X˜A'1. The Te values predicted for the lowest singlet excited states are ÃA″1←X˜Σ+1=139kcalmol-1 (6.01eV) for HBO and ÃA'1←X˜A'1=102kcalmol-1 (4.42eV) for BOH. Also for BOH, the triplet vertical transition energies are b˜A'3←X˜A'1=71.4kcalmol-1 (3.10eV) and c˜A″3←X˜A'1=87.2kcalmol-1 (3.78eV).

  11. Properties of low-lying intruder states in {sup 34}Al and {sup 34}Si populated in the beta-decay of {sup 34}Mg

    SciTech Connect

    Lică, R.; Grévy, S. [CENBG, Université de Bordeaux, CNRS Desagne, Ph. [IPHC, Université de Strasbourg, IN2P3 and others

    2015-02-24

    The results of the IS530 experiment at ISOLDE revealed new information concerning several nuclei close to the N ≈ 20 'Island of Inversion' - {sup 34}Mg, {sup 34}Al, {sup 34}Si. The half-life of {sup 34}Mg was found to be three times larger than the adopted value (63(1) ms instead of 20(10) ms). The beta-gamma spectroscopy of {sup 34}Mg performed for the first time in this experiment, led to the first experimental level scheme for {sup 34}Al, also showing that the full beta strength goes through the predicted 1{sup +} isomer in {sup 34}Al [1] and/or excited states that deexcite to it. The subsequent beta-decay of the 1{sup +} isomer in {sup 34}Al allowed the observation of new gamma lines in {sup 34}Si, (tentatively) associated with low-spin high-energy excited states previously unobserved.

  12. Quantum Chemical Study of the Low-Lying Electronic States of VSi3(-/0) Clusters and Interpretation of the Anion Photoelectron Spectrum.

    PubMed

    Tran, Van Tan; Tran, Quoc Tri

    2016-07-28

    The geometrical and electronic structures of VSi3(-/0) clusters have been investigated with the DFT, CCSD(T), and CASSCF/CASPT2 methods. The results showed that the suitable functional to identify the ground states of VSi3(-/0) clusters is not the B3LYP but the BP86. At the BP86, CCSD(T), and CASPT2 levels, the ground state of the anionic cluster was the (1)A' ((1)A1) of tetrahedral η(3)-(Si3)V(-) isomer, while that of the neutral cluster was the 1(2)A' and 1(2)A″ (1(2)E) of the same isomer. The 1(2)A' and 1(2)A″ of the tetrahedral η(3)-(Si3)V isomer were the results of the Jahn-Teller distortions of the 1(2)E in C3v symmetry. All three bands in the photoelectron spectrum of the VSi3(-) cluster were interpreted by one-electron detachments from the (1)A' anionic ground state on the basis of the BP86, CCSD(T), and CASPT2 methods. The calculated adiabatic and vertical detachment energies were in agreement with the experimental values. The broad shape of the first band was explained by Franck-Condon factor simulations for the (1)A' → 1(2)A' and (1)A' → 1(2)A″ transitions within the tetrahedral η(3)-(Si3)V(-/0) isomers. PMID:27389039

  13. Ab-initio calculations of low-lying excited states of water clusters (H2O)n, n = 2-6

    NASA Astrophysics Data System (ADS)

    Zvereva, Natalja A.; Ippolitov, Ivan I.

    1997-03-01

    In recent years there has been a great deal of interest in excited states of the water molecule with a number of experimental and theoretical studies reported. The umber of spectroscopic studies of complexes involving hydrogen bonding has greatly increased. However, most of this research has involved studies of the IR and Raman vibrational spectra of the molecule hydrogen bond formation strongly perturbs the vibrational transitions, but the changes in the electronic spectrum can also be observed. The interaction between water molecules is dominated by hydrogen bonding and the level of the ab initio theory is used because it accurately reproduces the major components of the interaction energy. Ab initio studies of cyclic water clusters (H2O)n, n equals 2 minus 6 and analysis of many-body interactions for ground states of these clusters has been done. The magnitudes of the two-through six-body energy terms and their contribution to the interaction energy of small ring water clusters has been computed at the Hartree-Fock (HF) and second-through fourth-order many-body perturbation (MP2, MP4) levels of theory. In this paper, we investigated the lowest S1 excited electronic states of the cyclic water clusters (H2O)n, n equals 2 minus 6 from the point of changes in the absorption spectra for many-body interactions and examined their trends as the cluster grew.

  14. Low-lying electronic states in bismuth trimer Bi₃ as revealed by laser-induced NIR emission spectroscopy in solid Ne.

    PubMed

    Wakabayashi, Tomonari; Wada, Yoriko; Nakajima, Kyo; Morisawa, Yusuke; Kuma, Susumu; Miyamoto, Yuki; Sasao, Noboru; Yoshimura, Motohiko; Sato, Tohru; Kawaguchi, Kentarou

    2015-03-19

    Laser-induced near-infrared (NIR) emission spectra of neutral bismuth timer, Bi₃, embedded in solid neon matrixes at 3 K were recorded in a range 870-1670 nm. Using photoexcitation with low energy photons at 1064 nm, two emission band systems were newly identified by their origin bands at T₀ = 6600 and 8470 cm⁻¹. Accordingly, spectral assignment for three NIR emission band systems reported recently was partly revised for the one with its origin band at T₀ = 7755 cm⁻¹ and reconfirmed for the others at T₀ = 9625 and 11,395 cm⁻¹. Energy splitting by spin-orbit coupling between the pair of electronic energy levels in the ground state of bismuth trimer, Bi₃, both having a totally symmetric vibrational mode of frequency at ω(e)" = 150 cm⁻¹, was determined to be 1870 ± 1.5 cm⁻¹. Transitions from the pair of electronically excited states, locating at T₀ = 8470 and 9625 cm⁻¹ above the ground state and separated by spin–orbit coupling of 1155 cm⁻¹, have relatively long decay constants of τ ∼0.2 and ∼0.1 ms, respectively. PMID:25357154

  15. Ab initio many-electron study for the low-lying states of the alkali hydride cations in the adiabatic representation

    NASA Astrophysics Data System (ADS)

    Yan, Lingling; Qu, Yizhi; Liu, Chunhua; Wang, Jianguo; Buenker, Robert J.

    2012-03-01

    An ab initio multireference single- and double-excitation configuration interaction (CI) study is carried out for the ground and excited electronic states of alkali-hydride cations (LiH+, NaH+, KH+, RbH+, and CsH+). For all alkali-metal atoms, the first inner-shell and valence electrons (nine active electrons, three for Li) are considered explicitly in the ab initio self-consistent-field and CI calculations. The adiabatic potential energy curves, radial and rotational couplings are calculated and presented. Short-range (˜3 a.u.) potential wells produced by the excitation of the inner-shell electrons are found. The depths of the inner potential wells are much greater than those of the outer wells for the CsH+ system. The computed spectroscopic constants for the long-range potential well of the 2 2Σ+ state are very close to the available theoretical and experimental data. The electronic states of alkali-hydrogen cations are also compared with each other, it is found that the positions of the potential wells shift to larger internuclear distances gradually, and the depths of these potential wells become greater with increasing alkali-metal atomic number. The relationships between structures of the radial coupling matrix elements and the avoiding crossings of the potential curves are analyzed. From NaH+ to CsH+, radial coupling matrix elements display more and more complex structures due to the gradual decrease of energy separations for avoided crossings. Finally, the behavior of some rotational couplings is also shown.

  16. Study of the properties of low-lying states of even Se isotopes on the basis of the model of interacting bosons

    SciTech Connect

    Erokhina, K.I.; Efimov, A.D.; Lemberg, I.K.; Mikhailov, V.M.

    1985-03-01

    Within the framework of the MIB-I model we have calculated energies of positive-parity levels and reduced transition probabilities between them for the /sup 70/Se, /sup 72/Se, /sup 74/Se, /sup 76/Se, /sup 78/Se, and /sup 80/Se isotopes. We conclude that states with different deformation in /sup 72//sup ,//sup 74/Se coexist and show that no stable spherical form of the /sup 76//sup ,//sup 78//sup ,//sup 80/Se nuclei exists. A relation between the MIB deformation parameters and the Bohr-Mottelson model is established.

  17. Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene

    NASA Astrophysics Data System (ADS)

    Gour, Jeffrey R.; Piecuch, Piotr; Włoch, Marta

    2010-10-01

    The left-eigenstate completely renormalized (CR) equation-of-motion (EOM) coupled-cluster (CC) method with singles, doubles, and non-iterative triples, abbreviated as CR-EOMCC(2,3) [M. Włoch et al., Mol. Phys. 104, 2149 (2006); P. Piecuch et al., Int. J. Quantum Chem. 109, 3268 (2009)], and the companion ground-state CR-CC(2,3) methodology [P. Piecuch and M. Włoch, J. Chem. Phys. 123, 224105 (2005); P. Piecuch et al., Chem. Phys. Lett. 418, 467 (2006)] are used to determine the total electronic and adiabatic excitation energies corresponding to the ground and lowest three excited states of methylene. The emphasis is on comparing the CR-CC(2,3)/CR-EOMCC(2,3) results obtained with the large correlation-consistent basis sets of the aug-cc-pCV xZ (x = T, Q, 5) quality and the corresponding complete basis set (CBS) limits with the recently published variational and diffusion Quantum Monte Carlo (QMC) data [P. Zimmerman et al., J. Chem. Phys. 131, 124103 (2009)]. It is demonstrated that the CBS CR-CC(2,3)/CR-EOMCC(2,3) results are in very good agreement with the best QMC, i.e. diffusion MC (DMC) data, with errors in the total and adiabatic excitation energies of all calculated states on the order of a few millihartree and less than 0.1 eV, respectively, even for the challenging, strongly multi-reference C 1 A 1 state for which the basic EOMCC approach with singles and doubles completely fails. The agreement between the CBS CR-CC(2,3)/CR-EOMCC(2,3) and variational MC (VMC) results for the total energies is not as good as in the DMC case, but the excitation energies resulting from the CBS CR-CC(2,3)/CR-EOMCC(2,3) and VMC calculations agree very well.

  18. Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

    SciTech Connect

    Sorkin, Anastassia; Iron, Mark A.; Truhlar, Donald G.

    2008-02-01

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The ground and lower excited states of Fe2, Fe2 -, and FeO+ were studied using a number of density functional theory (DFT) methods. Specific attention was paid to the relative state energies, the internuclear distances (re), and the harmonic vibrational frequencies (öe). A number of factors influencing the calculated values of these properties were examined. These include basis sets, the nature of the density functional chosen, the percentage of Hartree- Fock exchange in the density functional, and constraints on orbital symmetry. A number of different types of generalized gradient approximation (GGA) density functionals (straight GGA, hybrid GGA, meta-GGA, and hybrid meta-GGA) were examined, and it was found that the best results were obtained with hybrid GGA or hybrid meta-GGA functionals that contain nonzero fractions of HF exchange; specifically, the best overall results were obtained with B3LYP, M05, and M06, closely followed by B1LYP. One significant observation was the effect of enforcing symmetry on the orbitals. When a degenerate orbital (ð or ä) is partially occupied in the 4¼ excited state of FeO+, reducing the enforced symmetry (from C6v to C4v to C2v) results in a lower energy since these degenerate orbitals are split in the lower symmetries. The results obtained were compared to higher level ab initio results from the literature and to recent PBE+U plane wave results by Kulik et al. (Phys. Rev. Lett. 2006, 97, 103001). It was found that some of the improvements that were afforded by the semiempirical +U correction can also be accomplished by improving the form of the DFT functional and, in one case, by not enforcing high symmetry on the orbitals.

  19. Theoretical study of spin-orbit and Coriolis coupling among the low-lying states of Rb2 and Cs2

    NASA Astrophysics Data System (ADS)

    Pazyuk, Elena A.; Revina, Elena I.; Stolyarov, Andrey V.

    2015-11-01

    The spin-orbit (SO) and angular (Coriolis) coupling matrix elements of rubidium and cesium dimers have been calculated between the states converging to the lowest three dissociation limits. The relevant quasi-relativistic matrix elements were evaluated for a wide range of internuclear distances and density grid in the basis of the spin-averaged wave functions corresponding to pure Hund's coupling case (a). Both shape and energy consistent small (9-electrons) effective core pseudopotentials were used to monitor a sensitivity of the matrix elements to the particular basis set. The dynamic correlation has been taken accounted by a large scale multi-reference configuration interaction method which was applied for only two valence electrons. The l-independent core-polarization potentials were employed to take into account the residual core-valence effect. The assessment of current accuracy of the present ab initio functions is discussed by a comparison with preceding calculations and their empirical counterparts.

  20. State of Florida 1:24,000- and 1:100,000-scale Quadrangle Index Map - Highlighting Low-Lying Areas Derived from USGS Digital Elevation Models

    USGS Publications Warehouse

    Kosovich, John J.

    2008-01-01

    In support of U.S. Geological Survey (USGS) disaster preparedness efforts, this map depicts 1:24,000- and 1:100,000-scale quadrangle footprints over a color shaded relief representation of the State of Florida. The first 30 feet of relief above mean sea level are displayed as brightly colored 5-foot elevation bands, which highlight low-elevation areas at a coarse spatial resolution. Standard USGS National Elevation Dataset (NED) 1 arc-second (nominally 30-meter) digital elevation model (DEM) data are the basis for the map, which is designed to be used at a broad scale and for informational purposes only. The NED source data for this map consists of a mixture of 30-meter- and 10-meter-resolution DEMs. The NED data were derived from the original 1:24,000-scale USGS topographic map bare-earth contours, which were converted into gridded quadrangle-based DEM tiles at a constant post spacing (grid cell size) of either 30 meters (data before the mid-1990s) or 10 meters (mid-1990s and later data). These individual-quadrangle DEMs were then converted to spherical coordinates (latitude/longitude decimal degrees) and edge-matched to ensure seamlessness. Figure 1 shows a similar representation for the entire U.S. Gulf Coast, using coarsened 30-meter NED data. Areas below sea level typically are surrounded by levees or some other type of flood-control structures. State and county boundary, hydrography, city, and road layers were modified from USGS National Atlas data downloaded in 2003. Quadrangle names, dated April, 2006, were obtained from the Federal Geographic Names Information System. The NED data were downloaded in 2004.

  1. Ab initio and long-range studies of the electronic transition dipole moments among the low-lying states of Rb2 and Cs2 molecules

    NASA Astrophysics Data System (ADS)

    Pazyuk, Elena A.; Revina, Elena I.; Stolyarov, Andrey V.

    2016-07-01

    The spin allowed electronic transition dipole moments (ETDM) of rubidium and cesium dimers are calculated among the states converging to the lowest three dissociation limits. The ETDM functions are evaluated for a wide range of internuclear distances R in the basis of the spin-averaged wavefunctions corresponding to pure Hund's coupling case (a) by using small (including the 8 subvalence +1 valence electrons) effective core pseudopotentials (ECP). The dynamic correlation is accounted for in a large scale multi-reference configuration interaction (MR-CI) method applied to only two valence electrons. The core-polarization potentials (CPP) are implemented to implicitly take the residual core-valence effect into account. The reliability of the present EDTM functions is discussed through comparison with preceding ab initio calculations and their long range perturbation theory counterparts. The achieved accuracy allowed us to quantitatively support the asymptotic behavior of the ETDM functions predicted in Marinescu and Dalgarno (1995 [4]). The long R-range transition moments could be useful to optimize stimulated Raman processes employed in ultracold molecule production.

  2. Floquet bound states in the continuum

    PubMed Central

    Longhi, Stefano; Valle, Giuseppe Della

    2013-01-01

    Quantum mechanics predicts that certain stationary potentials can sustain bound states with an energy buried in the continuous spectrum of scattered states, the so-called bound states in the continuum (BIC). Originally regarded as mathematical curiosities, BIC have found an increasing interest in recent years, particularly in quantum and classical transport of matter and optical waves in mesoscopic and photonic systems where the underlying potential can be judiciously tailored. Most of our knowledge of BIC is so far restricted to static potentials. Here we introduce a new kind of BIC, referred to as Floquet BIC, which corresponds to a normalizable Floquet state of a time-periodic Hamiltonian with a quasienergy embedded into the spectrum of Floquet scattered states. We discuss the appearance of Floquet BIC states in a tight-binding lattice model driven by an ac field in the proximity of the dynamic localization regime. PMID:23860625

  3. Intramolecular charge transfer in aminobenzonitriles and tetrafluoro counterparts: fluorescence explained by competition between low-lying excited states and radiationless deactivation. Part I: A mechanistic overview of the parent system ABN.

    PubMed

    Segado, Mireia; Gómez, Isabel; Reguero, Mar

    2016-03-01

    Recent theoretical and experimental studies on the Intramolecular Charge Transfer (ICT) reaction of some members of the aminobezonitrile family (ABN) suggest the involvement of a (π-σ*) excited state (called ICT(CN) in this work) in the ICT process and the existence of a partially twisted ICT species that could be responsible for the anomalous fluorescence observed. These suggestions made us to revise our previous study on the photophysics of ABN and dimethyl-ABN (DMABN), based on the analysis of the potential energy surfaces of the low-lying excited states by means of ab initio calculations, using the CASSCF/CASPT2 protocol. We have first focused our attention to ABN. We have found that the (π-σ*) excited state can be in fact an intermediary state in the path to populate the ICT bright state, although its involvement in the process is not very probable. Our results suggest that the ICT most stable species is the twisted ICT(TICT) and that the partially twisted ICT minimum found in previous studies could be an artefact of the computational method. We have also found that radiationless deactivation is a competitive reaction that must be taken into account to explain the fluorescence patterns of these systems. To confirm our theories, we have also studied other systems with a similar architecture but with a very different luminescence behaviour: dimethyl-ABN, and the 2,3,4,5-tetrafluoro derivatives of ABN and DMABN (ABN-4F and DMABN-4F). The extension of the work and the different approaches in the study of the parent system and of the derivatives make the division of the work in two parts advisable. Part I collects the characterization of the minima and reaction paths connecting the critical points of the potential energy surfaces of the states involved in the ICT reaction of ABN. We have obtained, for the first time, the pathways of radiationless deactivation for this compound. We have also computed transition energies from the excited minima, to interpret the

  4. Spectroscopic study of low-lying {sup 16}N levels

    SciTech Connect

    Bardayan, D. W.; Nesaraja, C. D.; Pain, S. D.; Smith, M. S.; O'Malley, P. D.; Cizewski, J. A.; Hatarik, R.; Peters, W. A.; Blackmon, J. C.; Chae, K. Y.; Jones, K. L.; Moazen, B. H.; Paulauskas, S.; Pittman, S. T.; Schmitt, K. T.; Chipps, K. A.; Kozub, R. L.; Shriner, J. F. Jr.; Matei, C.

    2008-11-15

    The magnitude of the {sup 15}N(n,{gamma}){sup 16}N reaction rate in asymptotic giant branch stars depends directly on the neutron spectroscopic factors of low-lying {sup 16}N levels. A new study of the {sup 15}N(d,p){sup 16}N reaction is reported populating the ground and first three excited states in {sup 16}N. The measured spectroscopic factors are near unity as expected from shell model calculations, resolving a long-standing discrepancy with earlier measurements that had never been confirmed or understood. Updated {sup 15}N(n,{gamma}){sup 16}N reaction rates are presented.

  5. Toward a Global Model of Low-Lying Vibrational States of CH_3CN: the v_4 = 1 State at 920 cm-1 and its Interactions with Nearby States

    NASA Astrophysics Data System (ADS)

    Müller, Holger S. P.; Drouin, B. J.; Pearson, J. C.; Brown, L. R.; Kleiner, I.; Sams, R. L.

    2010-06-01

    Methyl cyanide, CH_3CN, is an important interstellar molecule, in particular in hot and dense molecular cores, and it may play a role in the atmospheres of planets or of Titan. Therefore, we have recorded extensive rotational and rovibrational spectra up to ˜ 1.6 THz and ˜ 1500 cm-1, respectively. The present investigation extends our analysis of states with v_8 ≤ 2 at vibrational energies below 740 cm-1 and takes into consideration findings from an analysis of the ν _4 band and the higher-lying ν _7 (at ˜1042 cm-1) and 3ν _8 ^1 (at ˜1078 cm-1) bands. The rotational data extend to J = 87 and K = 15, infrared assignments currently extend to 55 and 12, respectively. Parameters affecting only v_7 = 1 or v_8 = 3 as well as some additional interaction parameters were kept fixed to values from (b). The largest perturbations of v_4 = 1 are caused by a Δ k = 0, Δ l = 3 interaction with v_8 = 3 at K = 8. Despite the inclusion of the interaction parameter and a centrifugal distortion correction, residuals amount to more than 200 MHz very close to the resonance. Removal of these residuals probably requires explicit inclusion of v_8 = 3 data. Several additional perturbations exist at lower as well as higher K with v_8 = 2, v_7 = 1 and v_8 = 3. Higher values of K are difficult to reproduce in spite of an extensive set of distortion parameters which, at highest orders, have rather large magnitudes, possibly indicating unaccounted interactions which would probably occur with states even higher than v_8 = 3. H. S. P. Müller et al., contribution WG03, presented at the 62nd International Symposium on Molecular Spectroscopy, June 18-22, 2007, Columbus, Ohio, USA. A.-M. Tolonen et al., J. Mol. Spectrosc. 160 (1993) 554-565.

  6. Low-lying isomeric levels in 75Cu

    SciTech Connect

    Daugas, J. M.; Faul, T.; Grawe, H.; Pfutzner, M.; Grzywacz, R.; Lewitowicz, M.; Achouri, N. L.; Bentida, R.; Beraud, R.; Borcea, C.; Bingham, C. R.; Catford, W.; Emsallem, A.; De France, G.; Grzywacz, K. L.; Lemmon, R.; Lopez Jimenez, M. J.; de Oliveira Santos, F.; Regan, P. H.; Rykaczewski, Krzysztof Piotr; Sauvestre, J. E.; Sawicka, M.; Stanoiu, M.; Sieja, K.; Nowacki, F.

    2010-01-01

    Isomeric low-lying states were identified and investigated in the 75Cu nucleus. Two states at 61.8(5)- and 128.3(7)-keV excitation energies with half-lives of 370(40)- and 170(15)-ns were assigned as 75m1Cu and 75m2Cu, respectively. The measured half-lives combined with the recent spin assignment of the ground state allow one to deduce tentatively spin and parity of the two isomers and the dominant multipolarities of the isomeric transitions with respect to the systematics of the Cu isotopes. Shell-model calculations using an up-to-date effective interaction reproduce the evolution of the 1/2 , 3/2 , and 5/2 states for the neutron-rich odd-mass Cu isotopes when filling the g9/2. The results indicate a significant change in the nuclear structure in this region, where a single-particle 5/2 state coexists with more and more collective 3/2 and 1/2 levels at low excitation energies.

  7. Low-lying isomeric levels in {sup 75}Cu

    SciTech Connect

    Daugas, J. M.; Faul, T.; Sauvestre, J. E.; Grawe, H.; Pfuetzner, M.; Sawicka, M.; Grzywacz, R.; Lewitowicz, M.; France, G. de; Lopez Jimenez, M. J.; Oliveira Santos, F. de; Baiborodin, D.; Bentida, R.; Beraud, R.; Emsallem, A.; Bingham, C. R.; Grzywacz, K. L.

    2010-03-15

    Isomeric low-lying states were identified and investigated in the {sup 75}Cu nucleus. Two states at 61.8(5)- and 128.3(7)-keV excitation energies with half-lives of 370(40)- and 170(15)-ns were assigned as {sup 75m1}Cu and {sup 75m2}Cu, respectively. The measured half-lives combined with the recent spin assignment of the ground state allow one to deduce tentatively spin and parity of the two isomers and the dominant multipolarities of the isomeric transitions with respect to the systematics of the Cu isotopes. Shell-model calculations using an up-to-date effective interaction reproduce the evolution of the 1/2{sup -}, 3/2{sup -}, and 5/2{sup -} states for the neutron-rich odd-mass Cu isotopes when filling the nug{sub 9/2}. The results indicate a significant change in the nuclear structure in this region, where a single-particle 5/2{sup -} state coexists with more and more collective 3/2{sup -} and 1/2{sup -} levels at low excitation energies.

  8. Low-lying Gamow-Teller transitions in spherical nuclei

    SciTech Connect

    Cakmak, N.; Uenlue, S.; Selam, C.

    2012-01-15

    The Pyatov Method has been used to study the low-lying Gamow-Teller transitions in the mass region of 98 Less-Than-Or-Slanted-Equal-To A Less-Than-Or-Slanted-Equal-To 130. The eigenvalues and eigenfunctions of the total Hamiltonian have been solved within the framework of proton-neutron quasiparticle random-phase approximation. The low-lying {beta} decay log(ft) values have been calculated for the nuclei under consideration.

  9. Quantum state transfer by time reversal in the continuum

    NASA Astrophysics Data System (ADS)

    Longhi, S.

    2016-03-01

    A method for high-fidelity quantum state transfer in a quantum network coupled to a continuum, based on time reversal in the continuum after decay, is theoretically suggested. Provided that the energy spectrum of the network is symmetric around a reference energy and symmetric energy states are coupled the same way to the common continuum, ideal perfect state transfer can be obtained after time reversal. In particular, it is shown that in a linear tight-binding chain a quantum state can be transformed into its mirror image with respect to the center of the chain after a controllable time. As compared to a quantum mirror image based on coherent transport in a static chain with properly tailored inhomogeneous hopping rates, our method does not require hopping rate engineering and is less sensitive to disorder for long transfer times.

  10. Bound states in continuum: Quantum dots in a quantum well

    NASA Astrophysics Data System (ADS)

    Prodanović, Nikola; Milanović, Vitomir; Ikonić, Zoran; Indjin, Dragan; Harrison, Paul

    2013-11-01

    We report on the existence of a bound state in the continuum (BIC) of quantum rods (QR). QRs are novel elongated InGaAs quantum dot nanostructures embedded in the shallower InGaAs quantum well. BIC appears as an excited confined dot state and energetically above the bottom of a well subband continuum. We prove that high height-to-diameter QR aspect ratio and the presence of a quantum well are indispensable conditions for accommodating the BIC. QRs are unique semiconductor nanostructures, exhibiting this mathematical curiosity predicted 83 years ago by Wigner and von Neumann.

  11. Low-lying lattice modes of highly uniform pentacene monolayers

    NASA Astrophysics Data System (ADS)

    He, Rui; Tassi, Nancy G.; Blanchet, Graciela B.; Pinczuk, Aron

    2009-06-01

    The authors report that monolayers of pentacene grown on a functionalized polymeric substrate display high uniformity that enable observations of Raman spectra of low-lying optical vibrations. The evolution of the frequencies and widths of the modes has been studied in films reaching the single monolayer level. Raman spectra of low-lying lattice modes display major changes when the film thickness changes from 1 to 2 monolayers, revealing that a phase akin to a thin film phase of pentacene already emerges in films of only 2 monolayers.

  12. Bound States in the Continuum in double layer structures

    PubMed Central

    Li, LiangSheng; Yin, Hongcheng

    2016-01-01

    We have theoretically investigated the reflectivity spectrums of single- and double-layer photonic crystal slabs and the dielectric multilayer stack. It is shown that light can be perfectly confined in a single-layer photonic crystal slab at a given incident angle by changing the thickness, permittivity or hole radius of the structure. With a tunable double-layer photonic crystal slab, we demonstrate that the occurrence of tunable bound states in the continuum is dependent on the spacing between two slabs. Moreover, by analytically investigating the Drude lossless multilayer stack model, the spacing dependence of bound states in the continuum is characterized as the phase matching condition that illuminates these states can occur at any nonzero incident angles by adjusting the spacing. PMID:27245435

  13. Bound States in the Continuum in double layer structures.

    PubMed

    Li, LiangSheng; Yin, Hongcheng

    2016-01-01

    We have theoretically investigated the reflectivity spectrums of single- and double-layer photonic crystal slabs and the dielectric multilayer stack. It is shown that light can be perfectly confined in a single-layer photonic crystal slab at a given incident angle by changing the thickness, permittivity or hole radius of the structure. With a tunable double-layer photonic crystal slab, we demonstrate that the occurrence of tunable bound states in the continuum is dependent on the spacing between two slabs. Moreover, by analytically investigating the Drude lossless multilayer stack model, the spacing dependence of bound states in the continuum is characterized as the phase matching condition that illuminates these states can occur at any nonzero incident angles by adjusting the spacing. PMID:27245435

  14. Bound States in the Continuum in double layer structures

    NASA Astrophysics Data System (ADS)

    Li, Liangsheng; Yin, Hongcheng

    2016-06-01

    We have theoretically investigated the reflectivity spectrums of single- and double-layer photonic crystal slabs and the dielectric multilayer stack. It is shown that light can be perfectly confined in a single-layer photonic crystal slab at a given incident angle by changing the thickness, permittivity or hole radius of the structure. With a tunable double-layer photonic crystal slab, we demonstrate that the occurrence of tunable bound states in the continuum is dependent on the spacing between two slabs. Moreover, by analytically investigating the Drude lossless multilayer stack model, the spacing dependence of bound states in the continuum is characterized as the phase matching condition that illuminates these states can occur at any nonzero incident angles by adjusting the spacing.

  15. High resolution photoelectron imaging of UO{sup −} and UO{sub 2}{sup −} and the low-lying electronic states and vibrational frequencies of UO and UO{sub 2}

    SciTech Connect

    Czekner, Joseph; Lopez, Gary V.; Wang, Lai-Sheng

    2014-12-28

    We report a study of the electronic and vibrational structures of the gaseous uranium monoxide and dioxide molecules using high-resolution photoelectron imaging. Vibrationally resolved photoelectron spectra are obtained for both UO{sup −} and UO{sub 2}{sup −}. The spectra for UO{sub 2}{sup −} are consistent with, but much better resolved than a recent study using a magnetic-bottle photoelectron analyzer [W. L. Li et al., J. Chem. Phys. 140, 094306 (2014)]. The electron affinity (EA) of UO is reported for the first time as 1.1407(7) eV, whereas a much more accurate EA is obtained for UO{sub 2} as 1.1688(6) eV. The symmetric stretching modes for the neutral and anionic ground states, and two neutral excited states for UO{sub 2} are observed, as well as the bending mode for the neutral ground state. These vibrational frequencies are consistent with previous experimental and theoretical results. The stretching vibrational modes for the ground state and one excited state are observed for UO. The current results for UO and UO{sub 2} are compared with previous theoretical calculations including relativistic effects and spin-orbit coupling. The accurate experimental data reported here provide more stringent tests for future theoretical methods for actinide-containing species.

  16. Theoretical Study of the Low-Lying States of TiHe(+),TiNe(+),TiAr(+),VAr(+),CrHe(+),CrAr(+),FeHe(+),FeAr(+),CoHe(+),and CoAr(+)

    NASA Technical Reports Server (NTRS)

    Partridge, Harry; Bauschlicher, Charles W., Jr.

    1994-01-01

    The potential energy curves for the manifold of molecular states dissociating to the lowest transition metal ion states derived from the 3d(sup n+1) and 3d(sup n)4s(sup 1) occupations have been determined for selected transition-metal ion- rare gas systems. These curves have been computed using large basis sets, and the state-averaged complete- active-space self-consistent-field/multireference configuration interaction level of electron correlation treatment. In general, the families of curves derived from the 3d(sup n+1) and 3d(sup n)4s(sup 1) metal occupations are disjoint; however, for Ti(+) there is a strong mixing of the 3d(sup 2)4s(sup 1) and 3d(sup 3) asymptotes, because of the small separation between the asymptotes. This mixing leads to a failure of single-reference-based techniques; this is discussed in the context of our previous single-reference-based treatments.

  17. Low-lying structure of neutron-rich Zn and Ga isotopes

    NASA Astrophysics Data System (ADS)

    Jiang, H.; Fu, G. J.; Zhao, Y. M.; Arima, A.

    2011-09-01

    Low-lying states of even-even Zn and odd-mass Ga nuclei with neutron numbers between 42 and 50 have been calculated within the framework of the SDG-pair approximation of the nuclear shell model. We employ a monopole and quadrupole pairing plus quadrupole-quadrupole interaction with optimized parameters, which are assumed to be constants for nuclei with the same proton number or neutron number. We calculate low-lying level schemes, electric quadrupole and magnetic dipole moments, and E2 and M1 transition rates. Reasonable agreement is achieved between the calculated results and experimental data. Dominant configurations in the ground states of odd-mass Ga nuclei are discussed in terms of pair correlations. The weak-coupling picture for some states of odd-mass Ga nuclei is studied.

  18. Decay of the 9/2{sup -} isomer in {sup 181}Tl and mass determination of low-lying states in {sup 181}Tl, {sup 177}Au, and {sup 173}Ir

    SciTech Connect

    Andreyev, A. N.; Antalic, S.; Saro, S.; Ackermann, D.; Comas, V. F.; Heinz, S.; Heredia, J. A.; Hessberger, F. P.; Khuyagbaatar, J.; Kojouharov, I.; Kindler, B.; Lommel, B.; Mann, R.; Cocolios, T. E.; Elseviers, J.; Huyse, M.; Van Duppen, P. Van; Venhart, M.; Franchoo, S.; Hofmann, S.

    2009-08-15

    A detailed spectroscopic study of the neutron-deficient isotope {sup 181}Tl and the daughter of its {alpha} decay, {sup 177}Au, has been performed in the complete fusion reaction {sup 40}Ca+{sup 144}Sm{yields}{sup 184}Pb* at the velocity filter SHIP (GSI). The mass excess, excitation energy, and decay scheme of the isomeric 1.40(3) ms, 9/2{sup -} intruder state in {sup 181}Tl have been established for the first time. These results solve a long-standing puzzle of the unrealistically large reduced {alpha}-decay width of this isomer. Based on this, the previously unknown masses of the long-lived isomeric states in {sup 177}Au and {sup 173}Ir have been derived. In turn, it now allows the excitation energies of previously identified bands in {sup 177}Au and {sup 173}Ir to be deduced and compared with theoretical predictions. First measurements of {alpha}-decay branching ratios for {sup 181}Tl{sup m} and {sup 177}Au{sup m,g} are also reported.

  19. Analytic continuation as a bridge between continuum and bound states

    NASA Astrophysics Data System (ADS)

    Blokhintsev, Leonid; Savin, Dmitry

    2015-05-01

    The problem of obtaining characteristics of bound nuclear states from continuum states data is discussed. It is shown that the ambiguities due to the existence of phase-equivalent potentials can be resolved by using the analytic properties of scattering amplitudes. The methods of determination of asymptotic normalization coefficients and vertex constants are considered. The asymptotic normalization coefficients for 6Li in the α + d channel are found by analytic continuation of the two-channel effective range expansion. The account of inelastic channels within the effective range approach is discussed.

  20. Mechanical bound state in the continuum for optomechanical microresonators

    NASA Astrophysics Data System (ADS)

    Chen, Yuan; Shen, Zhen; Xiong, Xiao; Dong, Chun-Hua; Zou, Chang-Ling; Guo, Guang-Can

    2016-06-01

    Clamping loss limits the quality factor of mechanical mode in the optomechanical resonators supported with the supporting stem. Using the mechanical bound state in the continuum (BIC), we have found that the mechanical clamping loss can be avoided. The mechanical quality factor of a microsphere could be achieved up to 108 for a specific radius of the stem, which forms a mechanical BIC with the combination of the symmetry protected mechanism and the single resonance mechanism. Such a mechanism is proved to be universal for different geometries and materials, thus can also be generalized to design high quality mechanical resonators.

  1. Block versus continuum deformation in the Western United States

    USGS Publications Warehouse

    King, G.; Oppenheimer, D.; Amelung, F.

    1994-01-01

    The relative role of block versus continuum deformation of continental lithosphere is a current subject of debate. Continuous deformation is suggested by distributed seismicity at continental plate margins and by cumulative seismic moment sums which yield slip estimates that are less than estimates from plate motion studies. In contrast, block models are favored by geologic studies of displacement in places like Asia. A problem in this debate is a lack of data from which unequivocal conclusions may be reached. In this paper we apply the techniques of study used in regions such as the Alpine-Himalayan belt to an area with a wealth of instrumental data-the Western United States. By comparing plate rates to seismic moment release rates and assuming a typical seismogenic layer thickness of 15 km it appears that since 1850 about 60% of the Pacific-North America motion across the plate boundary in California and Nevada has occurred seismically and 40% aseismically. The San Francisco Bay area shows similar partitioning between seismic and aseismic deformation, and it can be shown that within the seismogenic depth range aseismic deformation is concentrated near the surface and at depth. In some cases this deformation can be located on creeping surface faults, but elsewhere it is spread over a several kilometer wide zone adjacent to the fault. These superficial creeping deformation zones may be responsible for the palaeomagnetic rotations that have been ascribed elsewhere to the surface expression of continuum deformation in the lithosphere. Our results support the dominant role of non-continuum deformation processes with the implication that deformation localization by strain softening must occur in the lower crust and probably the upper mantle. Our conclusions apply only to the regions where the data are good, and even within the Western United States (i.e., the Basin and Range) deformation styles remain poorly resolved. Nonetheless, we maintain that block motion is the

  2. Low-lying Level Structure of 150Nd

    NASA Astrophysics Data System (ADS)

    Chakraborty, A.; Prados-Estévez, F. M.; Yates, S. W.; Choudry, S. N.; Crider, B. P.; Kumar, A.; McEllistrem, M. T.; Mukhopadhyay, S.; Orce, J. N.; Mynk, M. G.; Peters, E. E.; Garrett, P. E.; Kulp, W. D.; Wood, J. L.

    2011-10-01

    To address the issue of whether the 150Nd nucleus represents an example of a phase transition in the shape degree of freedom or a complex example of shape coexistence, its level structure, up to about 2 MeV excitation and 6 ℏ, has been explored via the (n ,n' γ) reaction at the University of Kentucky accelerator facility. Level lifetimes, in the sub-picosecond regime, were extracted with a Doppler-shift attenuation analysis. A significant extension of the level scheme was possible, and the observed low-lying level structure of 150Nd indicates a close resemblance to its neighboring 152Sm isotone. Results from the ongoing analysis will be presented. This material is based on work supported by the U.S. National Science Foundation under Grant No. PHY-0956310.

  3. Low-Lying Structure of 132,134Xe from Inelastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Peters, E. E.; Chakraborty, A.; Crider, B. P.; Kumar, A.; Prados-Estèvez, F. M.; Ashley, S. F.; Elhami, E.; Mukhopadhyay, S.; Orce, J. N.; McEllistrem, M. T.; Yates, S. W.

    2013-03-01

    The low-lying structure of 132Xe and 134Xe has been studied using the (n, n' γ) reaction at the University of Kentucky 7-MV Van de Graaff accelerator facility. Gamma-ray excitation function and angular distribution measurements were performed. Lifetimes were measured using the Doppler-shift attenuation method, and transition probabilities were obtained. Previous assignments of mixed-symmetry states in each nucleus are supported. Also, a tentative Jπ = 0+ state is supported for 134Xe, and a new one is proposed for 134Xe.

  4. Microscopic study of low-lying collective bands in 77 Kr

    NASA Astrophysics Data System (ADS)

    Tripathy, K. C.; Sahu, R.; Mishra, S.

    2006-02-01

    The structure of the collective bands in ^{77}Kr is investigated within our deformed shell model (DSM) based on Hartree-Fock states. The different levels are classified into collective bands on the basis of their B(E2) values. The calculated K= 5/2^+ ground band agrees reasonably well with the experiment. An attempt has been made to study the structure of the 3-quasiparticle band based on large J state in this nucleus. The calculated collective bands, the B(E2), and B(M1) values are compared with available experimental data. The nature of alignments in the low-lying bands is also analyzed.

  5. Origin of low-lying enhanced E1 strength in rare-Earth nuclei.

    PubMed

    Spieker, M; Pascu, S; Zilges, A; Iachello, F

    2015-05-15

    The experimental E1 strength distribution below 4 MeV in rare-earth nuclei suggests a local breaking of isospin symmetry. In addition to the octupole states, additional J^{π}=1^{-} states with enhanced E1 strength have been observed in rare-earth nuclei by means of (γ,γ') experiments. By reproducing the experimental results, the spdf interacting boson model calculations provide further evidence for the formation of an α cluster in medium-mass nuclei and might provide a new understanding of the origin of low-lying E1 strength. PMID:26024168

  6. Bound states at exceptional points in the continuum

    NASA Astrophysics Data System (ADS)

    Fernández-García, N.; Hernández, E.; Jáuregui, A.; Mondragón, A.

    2014-05-01

    In this work, an example of exceptional points in the continuous spectrum of a Hamiltonian of von Neumann-Wigner type is presented and discussed. Remarkably, these exceptional points are not associated with a double pole in the scattering matrix but with a double pole in the normalization factor of the Jost eigenfunctions normalized to unit flux. At the exceptional points the two unnormalized Jost eigenfunctions are no longer linearly independent but coalesce to give rise to two Jordan cycles of generalized bound state energy eigenfunctions in the continuum and a Jordan block representation of the Hamiltonian. The regular scattering eigenfunction vanishes at the exceptional points and the irregular scattering eigenfunction has a double pole at the exceptional points. The scattering matrix is a regular analytical function of the wave number k for all k real including the exceptional points.

  7. Low-lying {Lambda} baryons with spin 1/2 in two-flavor lattice QCD

    SciTech Connect

    Takahashi, Toru T.; Oka, Makoto

    2010-02-01

    Low-lying {Lambda} baryons with spin 1/2 are analyzed in full (unquenched) lattice QCD. We construct 2x2 cross correlators from flavor SU(3) octet and singlet baryon operators, and diagonalize them so as to extract information of two low-lying states for each parity. The two-flavor CP-PACS gauge configurations are used, which are generated in the renormalization-group improved gauge action and the O(a)-improved quark action. Three different {beta}'s, {beta}=1.80, 1.95, and 2.10, are employed, whose corresponding lattice spacings are a=0.2150, 0.1555, and 0.1076 fm. For each cutoff, we use four hopping parameters, ({kappa}{sub val},{kappa}{sub sea}), which correspond to the pion masses ranging about from 500 MeV to 1.1 GeV. Results indicate that there are two negative-parity {Lambda} states nearly degenerate at around 1.6 GeV, while no state as low as {Lambda}(1405) is observed. By decomposing the flavor components of each state, we find that the lowest (1st-excited) negative-parity state is dominated by flavor-singlet (flavor-octet) component. We also discuss meson-baryon components of each state, which has drawn considerable attention in the context of multiquark pictures of {Lambda}(1405).

  8. Continuum-state and bound-state β--decay rates of the neutron

    NASA Astrophysics Data System (ADS)

    Faber, M.; Ivanov, A. N.; Ivanova, V. A.; Marton, J.; Pitschmann, M.; Serebrov, A. P.; Troitskaya, N. I.; Wellenzohn, M.

    2009-09-01

    For the β--decay of the neutron we analyze the continuum-state and bound-state decay modes. We calculate the decay rates, the electron energy spectrum for the continuum-state decay mode, and angular distributions of the decay probabilities for the continuum-state and bound-state decay modes. The theoretical results are obtained for the new value for the axial coupling constant gA=1.2750(9), obtained recently by H. Abele [Prog. Part. Nucl. Phys. 60, 1 (2008)] from the fit of the experimental data on the coefficient of the correlation of the neutron spin and the electron momentum of the electron energy spectrum of the continuum-state decay mode. We take into account the contribution of radiative corrections and the scalar and tensor weak couplings. The calculated angular distributions of the probabilities of the bound-state decay modes of the polarized neutron can be used for the experimental measurements of the bound-state β--decays into the hyperfine states with total angular momentum F=1 and scalar and tensor weak coupling constants.

  9. Proton capture to continuum states of {sup 209}Bi

    SciTech Connect

    Likar, A.; Lipoglavsek, M.; Vencelj, M.; Vidmar, T.; Bark, R.A.; Gueorguieva, E.; Komati, F.; Lawrie, J.J.; Maliage, S.M.; Mullins, S.M.; Murray, S.H.T.; Ramashidzha, T.M.

    2006-04-15

    High resolution spectra from fast proton radiative capture in {sup 208}Pb are presented for three energies of the incident protons: 14.8, 15.7, and 16.9 MeV. The collected spectra were analyzed with emphasis on the region of capture to unbound states in order to search for possible structure and to study the competition between two basically different phenomena: the statistical process versus the fluctuation effects in radiative capture to unbound final states. In the energy region of incoming protons considered in our experiment, the statistical processes modeled with a Hauser-Feshbach calculation dominate. The spectra of primary {gamma} rays, coincident with the low energy one from the decay of the f{sub 7/2} single-particle state, show a prominent structure which is predominantly of g{sub 9/2} character. The calculations of continuum spectra based on the extended direct-semidirect model and the Hauser-Feshbach statistical approach successfully reproduce the experimental data.

  10. Low-lying excitations in a strongly interacting Fermi gas

    NASA Astrophysics Data System (ADS)

    Vale, Christopher; Hoinka, Sascha; Dyke, Paul; Lingham, Marcus

    2016-05-01

    We present measurements of the low-lying excitation spectrum of a strongly interacting Fermi gas across the Bardeen-Cooper-Schrieffer (BCS) to Bose-Einstein condensate (BEC) crossover using Bragg spectroscopy. By focussing the Bragg lasers onto the central volume of the cloud we can probe atoms at near-uniform density allowing measurement of the homogeneous density-density response function. The Bragg wavevector is set to be approximately half of the Fermi wavevector to probe the collective response. Below the superfluid transition temperature the Bragg spectra dominated by the Bogoliubov-Anderson phonon mode. Single particle excitations become visible at energies greater than twice the pairing gap. As interactions are tuned from the BCS to BEC regime the phonon and single particle modes separate apart and both the pairing gap and speed of sound can be directly read off in certain regions of the crossover. Single particle pair-breaking excitations become heavily suppressed as interactions are tuned from the BCS to BEC regimes.

  11. Low-Lying Structure of 50Ar and the N =32 Subshell Closure

    NASA Astrophysics Data System (ADS)

    Steppenbeck, D.; Takeuchi, S.; Aoi, N.; Doornenbal, P.; Matsushita, M.; Wang, H.; Utsuno, Y.; Baba, H.; Go, S.; Lee, J.; Matsui, K.; Michimasa, S.; Motobayashi, T.; Nishimura, D.; Otsuka, T.; Sakurai, H.; Shiga, Y.; Shimizu, N.; Söderström, P.-A.; Sumikama, T.; Taniuchi, R.; Valiente-Dobón, J. J.; Yoneda, K.

    2015-06-01

    The low-lying structure of the neutron-rich nucleus 50Ar has been investigated at the Radioactive Isotope Beam Factory using in-beam γ -ray spectroscopy with 9Be (54Ca, 50Ar +γ )X , 9Be (55Sc, 50Ar +γ )X , and 9Be (56Ti, 50Ar +γ )X multinucleon removal reactions at ˜220 MeV /u . A γ -ray peak at 1178(18) keV is reported and assigned as the transition from the first 2+ state to the 0+ ground state. A weaker, tentative line at 1582(38) keV is suggested as the 41+→21+ transition. The experimental results are compared to large-scale shell-model calculations performed in the s d p f model space using the SDPF-MU effective interaction with modifications based on recent experimental data for exotic calcium and potassium isotopes. The modified Hamiltonian provides a satisfactory description of the new experimental results for 50Ar and, more generally, reproduces the energy systematics of low-lying states in neutron-rich Ar isotopes rather well. The shell-model calculations indicate that the N =32 subshell gap in 50Ar is similar in magnitude to those in 52Ca and 54Ti and, notably, predict an N =34 subshell closure in 52Ar that is larger than the one recently reported in 54Ca.

  12. Strain-Induced Localized States Within the Matrix Continuum of Self-Assembled Quantum Dots

    SciTech Connect

    Popescu, V.; Bester, G.; Zunger, A.

    2009-07-01

    Quantum dot-based infrared detectors often involve transitions from confined states of the dot to states above the minimum of the conduction band continuum of the matrix. We discuss the existence of two types of resonant states within this continuum in self-assembled dots: (i) virtual bound states, which characterize square wells even without strain and (ii) strain-induced localized states. The latter emerge due to the appearance of 'potential wings' near the dot, related to the curvature of the dots. While states (i) do couple to the continuum, states (ii) are sheltered by the wings, giving rise to sharp absorption peaks.

  13. Semirelativistic potential model for low-lying three-gluon glueballs

    SciTech Connect

    Mathieu, Vincent; Semay, Claude; Silvestre-Brac, Bernard

    2006-09-01

    The three-gluon glueball states are studied with the generalization of a semirelativistic potential model giving good results for two-gluon glueballs. The Hamiltonian depends only on 3 parameters fixed on two-gluon glueball spectra: the strong coupling constant, the string tension, and a gluon size which removes singularities in the potential. The Casimir scaling determines the structure of the confinement. Low-lying J{sup PC} states are computed and compared with recent lattice calculations. A good agreement is found for 1{sup --} and 3{sup --} states, but our model predicts a 2{sup --} state much higher in energy than the lattice result. The 0{sup -+} mass is also computed.

  14. Low-lying isovector 2+ valence-shell excitations of 212Po

    NASA Astrophysics Data System (ADS)

    Kocheva, D.; Rainovski, G.; Jolie, J.; Pietralla, N.; Stahl, C.; Petkov, P.; Blazhev, A.; Hennig, A.; Astier, A.; Braunroth, Th.; Cortés, M. L.; Dewald, A.; Djongolov, M.; Fransen, C.; Gladnishki, K.; Karayonchev, V.; Litzinger, J.; Müller-Gatermann, C.; Scheck, M.; Scholz, Ph.; Stegmann, R.; Thöle, P.; Werner, V.; Witt, W.; Wölk, D.; Van Isacker, P.

    2016-01-01

    We present the results from an experiment dedicated to search for quadrupole-collective isovector valence-shell excitations, states with so-called mixed proton-neutron symmetry (MSS), of 212Po. This nucleus was studied in an α -transfer reaction. The lifetimes of two short-lived excited states, candidates for the one-phonon MSS, were determined by utilizing the Doppler shift attenuation method. The experimental results are in qualitative agreement with a simple single-j shell model calculation, which, together with the observed lack of quadrupole collectivity, indicates that the isovector nature of low-lying states is a property of the leading single-particle valence shell configuration.

  15. Construction of a state evolution for Kawasaki dynamics in continuum

    NASA Astrophysics Data System (ADS)

    Berns, Christoph; Kondratiev, Yuri; Kutoviy, Oleksandr

    2013-06-01

    We consider conservative, non-equilibrium stochastic jump dynamics of interacting particles in continuum. These dynamics have a (grand canonical) Gibbs measure as invariant measure. The problem of existence of these dynamics is studied. The corresponding time evolution of correlation functions is constructed.

  16. Bound-state eigenenergy outside and inside the continuum for unstable multilevel systems

    NASA Astrophysics Data System (ADS)

    Miyamoto, Manabu

    2005-12-01

    The eigenvalue problem for the dressed bound state of unstable multilevel systems is examined both outside and inside the continuum, based on the N -level Friedrichs model, which describes the couplings between the discrete levels and the continuous spectrum. It is shown that a bound-state eigenenergy always exists below each of the discrete levels that lie outside the continuum. Furthermore, by strengthening the couplings gradually, the eigenenergy corresponding to each of the discrete levels inside the continuum finally emerges. On the other hand, the absence of the eigenenergy inside the continuum is proved in weak but finite coupling regimes, provided that each of the form factors that determine the transition between some definite level and the continuum does not vanish at that energy level. An application to the spontaneous emission process for the hydrogen atom interacting with the electromagnetic field is demonstrated.

  17. Low-lying hypernuclei in the relativistic quark-gluon model

    NASA Astrophysics Data System (ADS)

    Gerasyuta, S. M.; Matskevich, E. E.

    2013-06-01

    Low-lying hypernuclei HΛ3, Σ3​0H, HeΛ3, Σ3​0He are described by the relativistic nine-quark equations in the framework of the dispersion relation technique. The approximate solutions of these equations are obtained using a method based on the extraction of leading singularities of the amplitudes. The relativistic nine-quark amplitudes of hypernuclei, including the quarks of three flavors (u,d,s), are calculated. The poles of these amplitudes determine the masses of hypernuclei. The mass of state HΛ3 with the isospin projection I3=0 and the spin-parity JP=(1)/(2)(+)/() is equal to M=2991MeV.

  18. Continuum limit of lattice models with Laughlin-like ground states containing quasiholes

    NASA Astrophysics Data System (ADS)

    Rodríguez, Iván D.; Nielsen, Anne E. B.

    2015-09-01

    There has been significant interest in recent years in finding fractional quantum Hall physics in lattice models, but it is not always clear how these models connect to the corresponding models in continuum systems. Here we introduce a family of models that is able to interpolate between a recently proposed set of lattice models with Laughlin-like ground states constructed from conformal field theory and models with ground states that are practically the usual bosonic/fermionic Laughlin states in the continuum. Both the ground state and the Hamiltonian are known analytically, and we find that the Hamiltonian in the continuum limit does not coincide with the usual delta interaction Hamiltonian for the Laughlin states. We introduce quasiholes into the models and show analytically that their braiding properties are as expected if the quasiholes are screened. We demonstrate screening numerically for the 1/3 Laughlin model and find that the quasiholes are slightly smaller in the continuum than in the lattice. Finally, we compute the effective magnetic field felt by the quasiholes and show that it is close to uniform when approaching the continuum limit. The techniques presented here to interpolate between the lattice and the continuum can also be applied to other fractional quantum Hall states that are constructed from conformal field theory.

  19. Low-lying levels in /sup 148/Pm

    SciTech Connect

    Norman, E.B.; Lesko, K.T.; Champagne, A.E.

    1988-02-01

    The /sup 149/Sm(d,/sup 3/He) reaction has been used to populate levels in /sup 148/Pm. Nineteen new excited states have been observed below 1 MeV excitation energy in /sup 148/Pm. The possible astrophysical implications of these results are discussed.

  20. Low-lying dipole strength of the open-shell nucleus 94Mo

    NASA Astrophysics Data System (ADS)

    Romig, C.; Beller, J.; Glorius, J.; Isaak, J.; Kelley, J. H.; Kwan, E.; Pietralla, N.; Ponomarev, V. Yu.; Sauerwein, A.; Savran, D.; Scheck, M.; Schnorrenberger, L.; Sonnabend, K.; Tonchev, A. P.; Tornow, W.; Weller, H. R.; Zilges, A.; Zweidinger, M.

    2013-10-01

    The low-lying dipole strength of the open-shell nucleus 94Mo was studied via the nuclear resonance fluorescence technique up to 8.7 MeV excitation energy at the bremsstrahlung facility at the Superconducting Darmstadt Electron Linear Accelerator (S-DALINAC), and with Compton backscattered photons at the High Intensity γ-ray Source (HIγS) facility. In total, 83 excited states were identified. Exploiting polarized quasi-monoenergetic photons at HIγS, parity quantum numbers were assigned to 41 states excited by dipole transitions. The electric dipole-strength distribution was determined up to 8.7 MeV and compared to microscopic calculations within the quasiparticle phonon model. Calculations and experimental data are in good agreement for the fragmentation, as well as for the integrated strength. The average decay pattern of the excited states was investigated exploiting the HIγS measurements at five energy settings. Mean branching ratios to the ground state and first excited 21+ state were extracted from the measurements with quasi-monoenergetic photons and compared to γ-cascade simulations within the statistical model. The experimentally deduced mean branching ratios exhibit a resonance-like maximum at 6.4 MeV which cannot be reproduced within the statistical model. This indicates a nonstatistical structure in the energy range between 5.5 and 7.5 MeV.

  1. Anharmonic Resonances among Low-Lying Vibrational Levels of Methyl Iso-Cyanide (H_3CNC)

    NASA Astrophysics Data System (ADS)

    Pracna, P.; Urban, J.; Urban, V. S.; Varga, J.; Horneman, V.-M.

    2010-06-01

    Vibrational levels up to 1000 wn of H_3C-N≡C are currently studied in FTIR spectra together with rotational transitions within these levels. This investigation comprises the low-lying excited vibrational levels of the CNC doubly degenerate bending vibration v8=1^± 1 (267.3 wn), v8=20,± 2 (524.6 wn (A), 545.3 wn (E)), and v8=3^± 1,± 3 (792.5 wn (A1+A2), 833.9 wn (E)), respectively, and the next higher fundamental level of the C-N valence vibration v4=1 (945 wn). All these vibrational levels exhibit cubic and quartic anharmonic resonances localized to moderate values of the rotational quantum number K≤10. Therefore the system of rovibrational levels has to be treated as a global polyad in order to describe all the available data quantitatively. The ground state constants have been improved considerably by extending the assignments to higher J/K rotational states both in the purely rotational spectra recorded in the ground vibrational level and in the ground state combination differences generated from the wavenumbers assigned in the fundamental ν_4 band. Similarities and differences with respect to isoelectronic molecules CH_3CN and CH_3CCH are discussed.

  2. Testing the tetraquark structure for the X resonances in the low-lying region

    NASA Astrophysics Data System (ADS)

    Kim, Hungchong; Kim, K. S.; Cheoun, Myung-Ki; Jido, Daisuke; Oka, Makoto

    2016-07-01

    Assuming the four-quark structure for the X resonances in the low-lying region, we calculate their masses using the color-spin interaction. Specifically, the hyperfine masses of the color-spin interaction are calculated for the possible states in spin-0, spin-1, spin-2 channels. The two states in spin-0 channel as well as the two states in spin-1 channel are diagonalized in order to generate the physical hyperfine masses. By matching the difference in hyperfine masses with the splitting in corresponding hadron masses and using the X(3872) mass as an input, we estimate the masses corresponding to the states J^{PC}=0^{++} , 1^{+-} , 2^{++} . We find that the masses of two states in 1^{+-} are close to those of X(3823) , X(3900) , and the mass of the 2^{++} state is close to that of X(3940) . For them, the discrepancies are about ˜ 10 MeV. This may suggest that the quantum numbers of the controversial states are X(3823)=1^{+-} , X(3900)=1^{+-} , X(3940)=2^{++} . In this work, we use the same inputs parameters, the constituent quark masses and the strength of the color-spin interaction, that have been adopted in the previous work on the D - or B -meson excited states. There, it was shown that the four-quark structure can be manifested in their excited states. Thus, our results in this work provide a consistent treatment on open- and hidden-charm mesons as far as the four-quark model is concerned.

  3. Searching for low-lying multi-particle thresholds in lattice spectroscopy

    SciTech Connect

    Mahbub, M. Selim; Kamleh, Waseem; Leinweber, Derek B.; Williams, Anthony G.

    2014-03-15

    We explore the Euclidean-time tails of odd-parity nucleon correlation functions in a search for the S-wave pion–nucleon scattering-state threshold contribution. The analysis is performed using 2+1 flavor 32{sup 3}×64 PACS-CS gauge configurations available via the ILDG. Correlation matrices composed with various levels of fermion source/sink smearing are used to project low-lying states. The consideration of 25,600 fermion propagators reveals the presence of more than one state in what would normally be regarded as an eigenstate-projected correlation function. This observation is in accord with the scenario where the eigenstates contain a strong mixing of single and multi-particle states but only the single particle component has a strong coupling to the interpolating field. Employing a two-exponential fit to the eigenvector-projected correlation function, we are able to confirm the presence of two eigenstates. The lower-lying eigenstate is consistent with a Nπ scattering threshold and has a relatively small coupling to the three-quark interpolating field. We discuss the impact of this small scattering-state contamination in the eigenvector projected correlation function on previous results presented in the literature. -- Highlights: • Correlation-matrix projected correlators reveal more than one state contributing. • Results are associated with strong mixing of single and multi-particle states in QCD. • A two-exponential fit confirms the presence of two QCD eigenstates. •The lower-lying eigenstate is consistent with a nucleon–pion scattering threshold. •The impact of this small contamination on the higher-lying state is examined.

  4. Low-lying stepwise paths for ethylene 1,3-dipolar cycloadditions: A DFT study

    NASA Astrophysics Data System (ADS)

    Kavitha, K.; Venuvanalingam, P.

    Ethylene reacts with 1,3-dipoles such as diazomethane, nitrile oxide, and nitrone to give a single adduct and the potential energy surfaces of these reactions were completely surveyed with Density Functional Theory at the B3LYP/6-31G(d) level; B3LYP/6-311+G(d,p), QCISD/6-31G(d) level calculations were performed for comparison. These reactions were found to have one concerted and four stepwise paths and all of them were thoroughly examined. Calculations show that anti and syn approaches in the stepwise paths merge at one point in the potential energy surface and the stepwise processes (i.e., through syn transition states) are low-lying and concerted paths that are in close competition with them. A closer examination of the computed barriers of the reactions of ethylene with the above dipoles, cyclopentadiene, 1,3-butadiene, and allyl anion reveals that there is a mechanistic cross-over from concerted to stepwise path. While the neutral cycloaddition partners prefer a concerted path, the charged partners strongly favor a stepwise path. The dipoles have both concerted and stepwise (syn) paths in close competition. Such a mechanistic cross-over has been induced by the polar influence of the charged species and this change-over in mechanism could not be observed with allene cycloadditions with the same set of partners because allene is strongly biased towards the stepwise mechanism.

  5. Experimental study of the low-lying structure of {sup 94}Zr with the (n,n{sup '}{gamma}) reaction

    SciTech Connect

    Elhami, E.; Orce, J. N.; Scheck, M.; Mukhopadhyay, S.; Choudry, S. N.; McEllistrem, M. T.; Yates, S. W.; Angell, C.; Boswell, M.; Karwowski, H. J.; Fallin, B.; Howell, C. R.; Hutcheson, A.; Parpottas, Y.; Tonchev, A. P.; Tornow, W.; Kelley, J. H.

    2008-12-15

    The low-lying structure of {sub 40}{sup 94}Zr was studied with the (n,n{sup '}{gamma}) reaction, and a level scheme was established based on excitation function and {gamma}{gamma} coincidence measurements. Branching ratios, multipole mixing ratios, and spin assignments were determined from angular distribution measurements. Lifetimes of levels up to 3.4 MeV were measured by the Doppler-shift attenuation method, and for many transitions the reduced transition probabilities were determined. In addition to the anomalous 2{sub 2}{sup +} state, which has a larger B(E2;2{sub 2}{sup +}{yields}0{sub 1}{sup +}) value than the B(E2;2{sub 1}{sup +}{yields}0{sub 1}{sup +}), the experimental results revealed interesting and unusual properties of the low-lying states in {sup 94}Zr. In a simple interpretation, the excited states are classified in two distinct categories, i.e., those populating the 2{sub 2}{sup +} state and those decaying to the 2{sub 1}{sup +} state.

  6. Energies and Electric Dipole Transitions for Low-Lying Levels of Protactinium IV and Uranium V

    NASA Astrophysics Data System (ADS)

    Ürer, Güldem; Özdemir, Leyla

    2012-02-01

    We have reported a relativistic multiconfiguration Dirac-Fock (MCDF) study on low-lying level structures of protactinium IV (Z =91) and uranium V (Z =92) ions. Excitation energies and electric dipole (E1) transition parameters (wavelengths, oscillator strengths, and transition rates) for these low-lying levels have been given. We have also investigated the influence of the transverse Breit and quantum electrodynamic (QED) contributions besides correlation effects on the level structure. A comparison has been made with a few available data for these ions in the literature.

  7. Low-lying levels of 76Ge, a candidate for neutrinoless double- β decay

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, S.; B. P. Crider Team; E. E. Peters Team; F. M. Prados-Este'vez Team; M. T. McEllistrem Team; S. W. Yates Team

    2015-10-01

    The low-spin structure of 76Ge was studied at the University of Kentucky with the (n,n' γ) reaction. This nucleus is a parent in double- β decay and is also a rare example of a nucleus to exhibit rigid triaxial deformation in the low-lying states. Excitation function measurements performed with neutrons from 1.6 to 3.7 MeV helped determine the threshold for the γ rays and hence their placement in the level scheme. Lifetimes, spins,multipolarities, and branching ratios were obtained from angular distributions measured at neutron energies of 3.0 and 3.5 MeV. New levels identified around 2 MeV will give insight to the nuclear structure aspects of 76Ge. It is also important to identify any γ rays around 2039 keV, as the experimental signature for neutrinoless double- β decay is a weak peak at this energy. In a recent study with 4.9-MeV neutrons, a reported 2039-keV γ ray from the 3952-keV level was not observed. However, definitely a new level at 3147 keV with 2584- and 2038-keV γ rays to the 21+ and 22+ states, respectively was established. These findings indicate that backgrounds in the search for the neutrinoless double- β decay of 76Ge may be more complex. This material is based upon work supported by the U.S. National Science Foundation under Grant No. PHY-1305801.

  8. Evaluating the 100 year floodplain as an indicator of flood risk in low-lying coastal watersheds

    NASA Astrophysics Data System (ADS)

    Sebastian, A.; Brody, S.; Bedient, P. B.

    2013-12-01

    The Gulf of Mexico is the fastest growing region in the United States. Since 1960, the number of housing units built in the low-lying coastal counties has increased by 246%. The region experiences some of the most intense rainfall events in the country and coastal watersheds are prone to severe flooding characterized by wide floodplains and ponding. This flooding is further exacerbated as urban development encroaches on existing streams and waterways. While the 100 year floodplain should play an important role in our ability to develop disaster resilient communities, recent research has indicated that existing floodplain delineations are a poor indicator of actual flood losses in low-lying coastal regions. Between 2001 and 2005, more than 30% of insurance claims made to FEMA in the Gulf Coast region were outside of the 100 year floodplain and residential losses amounted to more than $19.3 billion. As population density and investments in this region continue to increase, addressing flood risk in coastal communities should become a priority for engineers, urban planners, and decision makers. This study compares the effectiveness of 1-D and a 2-D modeling approaches to spatially capture flood claims from historical events. Initial results indicate that 2-D models perform much better in coastal environments and may serve better for floodplain modeling helping to prevent unintended losses. The results of this study encourage a shift towards better engineering practices using existing 2-D models in order to protect resources and provide guidance for urban development in low-lying coastal regions.

  9. Low-lying spectra of {sup 9}{Lambda}Be and {sup 9}Be within three-cluster model

    SciTech Connect

    Filikhin, I.; Suslov, V. M.; Vlahovic, B.

    2011-10-24

    An {alpha}-cluster model is applied to study the low-lying spectra of the {sup 9}{Lambda}Be and {sup 9}Be nuclei. The {alpha}{alpha}{Lambda} and {alpha}{alpha}n three-body problems are numerically solved by the Faddeev equations in configuration space using phenomenological pair potentials with spin-orbital {alpha}{Lambda} and {alpha}n interactions taken into account. For the {sup 9}{Lambda}Be hypernucleus we found a set of the potentials that reproduces the experimental data for the ground state (1/2 {sup +}) binding energy and excitation energy of the 5/2{sup +} and 3/2 {sup +} states, simultaneously. The LS coupling scheme is used for partial wave analysis. The total orbital momentum is fixed for each energy level. Under this assumption we calculated the {sup 9}Be spectrum within {alpha}{alpha}n model. The experiential data are well reproduced by the model, when a new classification for low-lying levels of {sup 9}Be as members of spin-flip doublets is applied.

  10. Spectroscopic observations of low-lying gas clouds: sensitivity of detection by method of covariance matrix

    NASA Astrophysics Data System (ADS)

    Margolis, Jack S.; Liu, Karen Y.; Moynihan, Philip I.

    1999-01-01

    The sensitivity of spectroscopic detection of low-lying gas clouds by an arbitrary spectrometer may be determined by simulating the observation using a high spectral resolution radiative transfer code. The instrumental characteristics may be superimposed on the simulation and the accuracy of the retrieval of the desired parameters may be estimated by use of the covariance matrix.

  11. Unified calculation of generalized oscillator strength of argon ranging from bound to continuum states

    NASA Astrophysics Data System (ADS)

    Gao, Xiang; Jin, Rui; Zeng, De-Ling; Han, Xiao-Ying; Yan, Jun; Li, Jia-Ming

    2015-11-01

    The electron and photon scattering data of an atom are crucial for many scientific fields, including plasma physics, astrophysics, and so on. For high enough but nonrelativistic incident energies, the first Born approximation is applicable for calculating these data, in which the key physics quantity is the generalized oscillator strength (GOS). In high-energy electron impact excitation processes, atoms will be excited into various excited states including strongly perturbed Rydberg and adjacent continuum states. How to calculate these quantities of a nontrivial many-electron atom rapidly and accurately is still a great challenge. Based on our eigenchannel R -matrix method R -eigen, we further extend it to calculate the GOS of a whole channel in an atom, which includes all Rydberg and adjacent continuum states. The Jπ=1- states of argon are chosen as an illustrating example. The calculation results are in good agreement with the available benchmark absolute experimental measurements. The calculated eigenchannel GOS matrix elements are smooth functions of the excitation energy and momentum transfer. From such smooth eigenchannel GOS matrix elements, we can obtain the GOS of any specific excited state through multichannel quantum defect theory, e.g., infinite Rydberg (including a strongly perturbed one), autoionization, and continuum states.

  12. Low-lying resonances and relativistic screening in Big Bang nucleosynthesis

    NASA Astrophysics Data System (ADS)

    Famiano, M. A.; Balantekin, A. B.; Kajino, T.

    2016-04-01

    We explore effects of the screening due to the relativistic electron-positron plasma and presence of resonances in the secondary reactions leading to A =7 nuclei during the Big Bang nucleosynthesis. In particular, we investigate and examine possible low-lying resonances in the 7Be (3He,γ ) 10C reaction and examine the resultant destruction of 7Be for various resonance locations and strengths. While a resonance in the 10C compound nucleus is thought to have negligible effects we explore the possibility of an enhancement from plasma screening that may adjust the final 7Be abundance. We find the effects of relativistic screening and possible low-lying resonances to be relatively small in the standard Early Universe models.

  13. Organic semiconductor interfaces: low-lying lattice modes of pentacene monolayers

    NASA Astrophysics Data System (ADS)

    He, Rui; Blanchet, Graciela; Pinczuk, Aron

    2010-03-01

    Highly uniform monolayers of pentacene that are grown on polymeric substrate of poly alpha-methylstyrene exhibit sharp and intense free exciton luminescence. Large enhancements of Raman scattering intensities at the free exciton resonance enable the first observations of low-lying lattice vibration modes in films reaching the single monolayer level.footnotetextRui He, et al. Appl. Phys. Lett. 94, 223310 (2009). The low- lying modes display characteristic changes when going from a single monolayer to two layers, revealing that a phase akin to a thin film phase of pentacene already emerges in structures of only two monolayers. A simple analysis of mode splittings offers estimates of the strength of inter-layer interactions. The results demonstrate novel venues for ultra-thin film characterization and studies of interface effects in organic molecular semiconductor structures.

  14. gamma-ray spectroscopic study of calcium-48,49 and scandium-50 focusing on low lying octupole vibration excitations

    NASA Astrophysics Data System (ADS)

    McPherson, David M.

    An inverse kinematic proton scattering experiment was performed at the National Superconducting Cyclotron Laboratory (NSCL) using the GRETINA-S800 detector system in conjunction with the Ursinus College liquid hydrogen target. gamma-ray yields from the experiment were determined using geant4 simulations, generating state population cross sections. These cross sections were used to extract the delta_3 deformation length for the low-lying octupole vibration excitations in Ca-48,49 using the coupled channels analysis code fresco. Particle-core coupling in Ca-49 was studied in comparison to Ca-48 through determination of the neutron and proton deformation lengths. The total inverse kinematic proton scattering deformation lengths were evaluated for the low-lying octupole vibration excitations in Ca-48,49 to be delta_3(Ca-48, 3. -_1) = 1.0(2)fm,delta_3(Ca-49, 9/2. +_1) = 1.2(1)fm, delta_3 (Ca-49, 9/2. +_1) = 1.5(2)fm, delta_3(Ca-49,5/2. +_1) = 1.1(1)fm. Proton and neutron deformation lengths for two of theseoctupole states were also determined to be delta_p(Ca-48, 3. -_1) = 0.9(1)fm,delta_p (Ca-49, 9/2. +_1) = 1.0(1)fm, delta_n(Ca-48, 3. -_1) = 1.1(3)fm, anddelta_n(Ca-49, 9/2. +_1) = 1.3(3)fm. Additionally, the ratios of the neutronto proton transition matrix elements were also determined for these two states to be M_n/M_p(Ca-48, 3. -_1) = 1.7(6) and M_n/M_p(Ca-49, 9/2. +_1) = 2.0(5).Statistically, the derived values for these two nuclei are nearly identical.

  15. The GSAM software: A global search algorithm of minima exploration for the investigation of low lying isomers of clusters

    SciTech Connect

    Marchal, Rémi; Carbonnière, Philippe; Pouchan, Claude

    2015-01-22

    The study of atomic clusters has become an increasingly active area of research in the recent years because of the fundamental interest in studying a completely new area that can bridge the gap between atomic and solid state physics. Due to their specific properties, such compounds are of great interest in the field of nanotechnology [1,2]. Here, we would present our GSAM algorithm based on a DFT exploration of the PES to find the low lying isomers of such compounds. This algorithm includes the generation of an intial set of structure from which the most relevant are selected. Moreover, an optimization process, called raking optimization, able to discard step by step all the non physically reasonnable configurations have been implemented to reduce the computational cost of this algorithm. Structural properties of Ga{sub n}Asm clusters will be presented as an illustration of the method.

  16. Treatment of continuum in nuclear reactions involving weakly bound systems. A simple model to test different prescriptions describing the coupling to continuum states

    SciTech Connect

    Dasso, C. H.; Vitturi, A.

    2009-03-04

    We exploit a model describing the break-up of weakly-bound nuclei that can be used as a laboratory for testing different prescriptions that have been advanced in the literature to take into account the near-by presence of continuum states. In the model we follow the evolution of a single particle wave function in one dimension, initially bound by a Woods-Saxon type potential and then perturbed by a time- and position-dependent external field. Proper choices of this potential can simulate the effect of the interaction between reaction partners in a nuclear collision. These processes generate inelastic excitation probabilities that--distributed over the bound and continuum states of the system--lead to either a partial or a total fragmentation of the final wave function. The comparison with the exact calculations shows that standard coupled channel descriptions based on discretization of the continuum can be accurate only when a proper choice is made of the number of discrete states, of the energy mesh and of the energy cutoff. This may imply, even in simplified cases, the use of a rather large (and unpracticable) number of channels. The use of a more restricted number of channels may lead to misleading results.

  17. {sup 10}Li low-lying resonances populated by one-neutron transfer

    SciTech Connect

    Cavallaro, M. Agodi, C.; Carbone, D.; Cunsolo, A.; De Napoli, M.; Cappuzzello, F.; Bondì, M.; Davids, B.; Galinski, N.; Ruiz, C.; Davinson, T.; Sanetullaev, A.; Foti, A.; Kanungo, R.; Lenske, H.; Orrigo, S. E. A.

    2015-10-15

    The {sup 9}Li + {sup 2}H → {sup 10}Li + {sup 1}H one-neutron transfer reaction has been performed at 100 MeV incident energy at TRIUMF using a {sup 9}Li beam delivered by the ISAC-II facility. A setup based on double-sided silicon strip detectors has been used in order to detect and identify the outgoing {sup 9}Li produced by the {sup 10}Li breakup at forward angles and the recoil protons emitted at backward angles. The {sup 10}Li low-lying resonances, whose energies, widths and configurations are still unclear, have been populated with significant statistics.

  18. Low-Lying Dirac Eigenmodes, Topological Charge Fluctuations and the Instanton Liquid Model

    SciTech Connect

    I. Horvath; S.J. Dong; T. Draper; F.X. Lee; H.B. Thacker; J.B. Zhang

    2002-05-01

    The local structure of low-lying eigenmodes of the overlap Dirac operator is studied. It is found that these modes cannot be described as linear combinations of 't Hooft ''would-be'' zeromodes associated with instanton excitations that underly the Instanton Liquid Model. This implies that the instanton liquid scenario for spontaneous chiral symmetry breaking in QCD is not accurate. More generally, our data suggests that the vacuum fluctuations of topological charge are not effectively dominated by localized lumps of unit charge with which the topological ''would-be'' zeromodes could be associated.

  19. 10Li low-lying resonances populated by one-neutron transfer

    NASA Astrophysics Data System (ADS)

    Cavallaro, M.; De Napoli, M.; Cappuzzello, F.; Agodi, C.; Bondı, M.; Carbone, D.; Cunsolo, A.; Davids, B.; Davinson, T.; Foti, A.; Galinski, N.; Kanungo, R.; Lenske, H.; Orrigo, S. E. A.; Ruiz, C.; Sanetullaev, A.

    2015-10-01

    The 9Li + 2H → 10Li + 1H one-neutron transfer reaction has been performed at 100 MeV incident energy at TRIUMF using a 9Li beam delivered by the ISAC-II facility. A setup based on double-sided silicon strip detectors has been used in order to detect and identify the outgoing 9Li produced by the 10Li breakup at forward angles and the recoil protons emitted at backward angles. The 10Li low-lying resonances, whose energies, widths and configurations are still unclear, have been populated with significant statistics.

  20. STS-31 Discovery, OV-103, rockets through low-lying clouds after KSC liftoff

    NASA Technical Reports Server (NTRS)

    1990-01-01

    STS-31 Discovery, Orbiter Vehicle (OV) 103, rides above the firey glow of the solid rocket boosters (SRBs) and space shuttle main engines (SSMEs) and a long trail of exhaust as it heads toward Earth orbit. Kennedy Space Center (KSC) Launch Complex (LC) Pad 39B is covered in an exhaust cloud moments after the liftoff of OV-103 at 8:33:51.0492 am (Eastern Daylight Time (EDT)). The exhaust plume pierces the low-lying clouds as OV-103 soars into the clear skies above. A nearby waterway appears in the foreground.

  1. STS-31 Discovery, OV-103, is hidden in low-lying clouds after KSC liftoff

    NASA Technical Reports Server (NTRS)

    1990-01-01

    STS-31 Discovery, Orbiter Vehicle (OV) 103, is hidden in low-lying cloud cover as it rises above Kennedy Space Center (KSC) Launch Complex (LC) Pad 39B just after its liftoff at 8:33:51.0492 am (Eastern Daylight Time (EDT)). The glow of the solid rocket booster (SRB) and the space shuttle main engine (SSME) firings appears just below the cloud cover and is reflected in the nearby waterway (foreground). An exhaust plume trails from OV-103 and its SRBs and covers the launch pad area.

  2. A numerical study of the thermal stability of low-lying coronal loops

    NASA Technical Reports Server (NTRS)

    Klimchuk, J. A.; Antiochos, S. K.; Mariska, J. T.

    1986-01-01

    The nonlinear evolution of loops that are subjected to a variety of small but finite perturbations was studied. Only the low-lying loops are considered. The analysis was performed numerically using a one-dimensional hydrodynamical model developed at the Naval Research Laboratory. The computer codes solve the time-dependent equations for mass, momentum, and energy transport. The primary interest is the active region filaments, hence a geometry appropriate to those structures was considered. The static solutions were subjected to a moderate sized perturbation and allowed to evolve. The results suggest that both hot and cool loops of the geometry considered are thermally stable against amplitude perturbations of all kinds.

  3. Nucleosynthesis of 92Nb and the relevance of the low-lying isomer at 135.5 keV

    NASA Astrophysics Data System (ADS)

    Mohr, Peter

    2016-06-01

    Background: Because of its half-life of about 35 million years, 92Nb is considered as a chronometer for nucleosynthesis events prior to the birth of our sun. The abundance of 92Nb in the early solar system can be derived from meteoritic data. It has to be compared to theoretical estimates for the production of 92Nb to determine the time between the last nucleosynthesis event before the formation of the early solar system. Purpose: The influence of a low-lying short-lived isomer on the nucleosynthesis of 92Nb is analyzed. The thermal coupling between the ground state and the isomer via so-called intermediate states affects the production and survival of 92Nb. Method: The properties of the lowest intermediate state in 92Nb are known from experiment. From the lifetime of the intermediate state and from its decay branchings, the transition rate from the ground state to the isomer and the effective half-life of 92Nb are calculated as functions of the temperature. Results: The coupling between the ground state and the isomer is strong. This leads to thermalization of ground state and isomer in the nucleosynthesis of 92Nb in any explosive production scenario and almost 100% survival of 92Nb in its ground state. However, the strong coupling leads to a temperature-dependent effective half-life of 92Nb which makes the 92Nb survival very sensitive to temperatures as low as about 8 keV, thus turning 92Nb at least partly into a thermometer. Conclusions: The low-lying isomer in 92Nb does not affect the production of 92Nb in explosive scenarios. In retrospect this validates all previous studies where the isomer was not taken into account. However, the dramatic reduction of the effective half-life at temperatures below 10 keV may affect the survival of 92Nb after its synthesis in supernovae, which are the most likely astrophysical sites for the nucleosynthesis of 92Nb.

  4. Critical field enhancement of asymptotic optical bound states in the continuum

    PubMed Central

    Yoon, Jae Woong; Song, Seok Ho; Magnusson, Robert

    2015-01-01

    We study spectral singularities and critical field enhancement factors associated with embedded photonic bound states in subwavelength periodic Si films. Ultrahigh-Q resonances supporting field enhancement factor exceeding 108 are obtained in the spectral vicinity of exact embedded eigenvalues in spite of deep surface modulation and vertical asymmetry of the given structure. Treating relations between the partial resonance Q and field enhancement factors with an analytical coupled-mode model, we derive a general strategy to maximize the field enhancement associated with these photonic bound states in the presence of material dissipation. The analytical expression for the field enhancement quantitatively agrees with rigorous numerical calculations. Therefore, our results provide a general knowledge for designing practical resonance elements based on optical bound states in the continuum in various applications. PMID:26673548

  5. Critical field enhancement of asymptotic optical bound states in the continuum.

    PubMed

    Yoon, Jae Woong; Song, Seok Ho; Magnusson, Robert

    2015-01-01

    We study spectral singularities and critical field enhancement factors associated with embedded photonic bound states in subwavelength periodic Si films. Ultrahigh-Q resonances supporting field enhancement factor exceeding 10(8) are obtained in the spectral vicinity of exact embedded eigenvalues in spite of deep surface modulation and vertical asymmetry of the given structure. Treating relations between the partial resonance Q and field enhancement factors with an analytical coupled-mode model, we derive a general strategy to maximize the field enhancement associated with these photonic bound states in the presence of material dissipation. The analytical expression for the field enhancement quantitatively agrees with rigorous numerical calculations. Therefore, our results provide a general knowledge for designing practical resonance elements based on optical bound states in the continuum in various applications. PMID:26673548

  6. Critical field enhancement of asymptotic optical bound states in the continuum

    NASA Astrophysics Data System (ADS)

    Yoon, Jae Woong; Song, Seok Ho; Magnusson, Robert

    2015-12-01

    We study spectral singularities and critical field enhancement factors associated with embedded photonic bound states in subwavelength periodic Si films. Ultrahigh-Q resonances supporting field enhancement factor exceeding 108 are obtained in the spectral vicinity of exact embedded eigenvalues in spite of deep surface modulation and vertical asymmetry of the given structure. Treating relations between the partial resonance Q and field enhancement factors with an analytical coupled-mode model, we derive a general strategy to maximize the field enhancement associated with these photonic bound states in the presence of material dissipation. The analytical expression for the field enhancement quantitatively agrees with rigorous numerical calculations. Therefore, our results provide a general knowledge for designing practical resonance elements based on optical bound states in the continuum in various applications.

  7. Imaging of continuum states of the He{sub 2}{sup 2+} quasimolecule

    SciTech Connect

    Schmidt, L. Ph. H.; Schoeffler, M. S.; Stiebing, K. E.; Schmidt-Boecking, H.; Doerner, R.; Afaneh, F.; Weber, Th.

    2007-07-15

    Using cold target recoil ion momentum spectroscopy (COLTRIMS) we have investigated the production of one free electron in slow He{sup 2+}+He(1s{sup 2}) collisions. At projectile velocities between 0.6 and 1.06 a.u. (9-28 keV/u), the fully differential cross section was measured state selective with respect to the second electron, which is bound either at the target or the projectile. We provide a comprehensive data set comprising state selective total cross section, scattering angle dependent single differential cross sections, and fully differential cross section. We show that the momentum distribution of the electron in the continuum image the relevant molecular orbitals for the reaction channel under consideration. By choosing the bound electron final state at the target or projectile and the impact parameter we can select these orbitals and manipulate their relative phase.

  8. On the nature of an emergent symmetry in QCD with low-lying Dirac modes removed

    NASA Astrophysics Data System (ADS)

    Cohen, Thomas D.

    2016-02-01

    Remarkable symmetry properties appear to arise in lattice calculations of correlation functions in which the lowest-lying eigenmodes of the Dirac operator in quark propagators are removed by hand. The Banks-Casher relation ties the chiral condensate to the density of low-lying modes; thus, it is plausible that removal of such modes could lead to a regime where spontaneous chiral symmetry breaking does not occur. Surprising, a pattern of identical correlation functions was observed that is larger than can be explained by a restoration of chiral symmetry. This suggests that a larger symmetry—one that is not present in the QCD Lagrangian—emerges when these modes are removed. Previously it was argued that this emergent symmetry was SU(4). However, when the low-lying modes are removed, the correlation functions of sources in the SU(4) 15-plet of spin-1 mesons appear to coincide with the correlation function of the SU(4) singlet. A natural explanation for this is an emergent symmetry larger than SU(4). In this work, it is shown that there exists no continuous symmetry whose generators in the field theory are spatial integrals of local operators that can account for the full pattern of identical correlation functions unless the apparent coincidence of the singlet channel with the 15-plet is accidental.

  9. Formation mechanism of guided resonances and bound states in the continuum in photonic crystal slabs.

    PubMed

    Gao, Xingwei; Hsu, Chia Wei; Zhen, Bo; Lin, Xiao; Joannopoulos, John D; Soljačić, Marin; Chen, Hongsheng

    2016-01-01

    We develop a formalism, based on the mode expansion method, to describe the guided resonances and bound states in the continuum (BICs) in photonic crystal slabs with one-dimensional periodicity. This approach provides analytic insights to the formation mechanisms of these states: the guided resonances arise from the transverse Fabry-Pérot condition, and the divergence of the resonance lifetimes at the BICs is explained by a destructive interference of radiation from different propagating components inside the slab. We show BICs at the center and on the edge of the Brillouin zone protected by symmetry, BICs at generic wave vectors not protected by symmetry, and the annihilation of BICs at low-symmetry wave vectors. PMID:27557882

  10. Catching the bound states in the continuum of a phantom atom in graphene

    NASA Astrophysics Data System (ADS)

    Guessi, L. H.; Machado, R. S.; Marques, Y.; Ricco, L. S.; Kristinsson, K.; Yoshida, M.; Shelykh, I. A.; de Souza, M.; Seridonio, A. C.

    2015-07-01

    We explore theoretically the formation of bound states in the continuum (BICs) in graphene hosting two collinear adatoms situated at different sides of the sheet and at the center of the hexagonal cell, where a phantom atom of a fictitious lattice emulates the six carbons of the cell. We verify that in this configuration the local density of states near the Dirac points exhibits two characteristic features: (i) a cubic dependence on energy instead of a linear one for graphene as found in New J. Phys. 16, 013045 (2014), 10.1088/1367-2630/16/1/013045, and (ii) the formation of BICs as an aftermath of a Fano destructive interference assisted by the Coulomb correlations in the adatoms. For the geometry where adatoms are collinear to carbon atoms, we report an absence of BICs.

  11. Formation mechanism of guided resonances and bound states in the continuum in photonic crystal slabs

    PubMed Central

    Gao, Xingwei; Hsu, Chia Wei; Zhen, Bo; Lin, Xiao; Joannopoulos, John D.; Soljačić, Marin; Chen, Hongsheng

    2016-01-01

    We develop a formalism, based on the mode expansion method, to describe the guided resonances and bound states in the continuum (BICs) in photonic crystal slabs with one-dimensional periodicity. This approach provides analytic insights to the formation mechanisms of these states: the guided resonances arise from the transverse Fabry–Pérot condition, and the divergence of the resonance lifetimes at the BICs is explained by a destructive interference of radiation from different propagating components inside the slab. We show BICs at the center and on the edge of the Brillouin zone protected by symmetry, BICs at generic wave vectors not protected by symmetry, and the annihilation of BICs at low-symmetry wave vectors. PMID:27557882

  12. Friedel phase discontinuity and bound states in the continuum in quantum dot systems

    NASA Astrophysics Data System (ADS)

    Solís, B.; Ladrón de Guevara, M. L.; Orellana, P. A.

    2008-06-01

    In this Letter we study the Friedel phase of the electron transport in two different systems of quantum dots which exhibit bound states in the continuum (BIC). The Friedel phase jumps abruptly in the energies of the BICs, which is associated to the vanishing width of these states, as shown by Friedrich and Wintgen in [H. Friedrich, D. Wintgen, Phys. Rev. A 31 (1985) 3964]. This odd behavior of the Friedel phase has consequences in the charge through the Friedel sum rule. Namely, if the energy of the BIC drops under the Fermi energy the charge changes abruptly in a unity. We show that this behavior closely relates to discontinuities in the conductance predicted for interacting quantum dot systems.

  13. Ultrasensitive optical absorption in graphene based on bound states in the continuum

    PubMed Central

    Zhang, Mingda; Zhang, Xiangdong

    2015-01-01

    We have designed a sphere-graphene-slab structure so that the electromagnetic wave can be well confined in the graphene due to the formation of a bound state in a continuum (BIC) of radiation modes. Based on such a bound state, we have realized strong optical absorption in the monolayer graphene. Such a strong optical absorption exhibits many advantages. It is ultrasensitive to the wavelength because the Q factor of the absorption peak can be more than 2000. By taking suitable BICs, the selective absorption for S and P waves has not only been realized, but also all-angle absorption for the S and P waves at the same time has been demonstrated. We have also found that ultrasensitive strong absorptions can appear at any wavelength from mid-infrared to far-infrared band. These phenomena are very beneficial to biosensing, perfect filters and waveguides. PMID:25652437

  14. Resonances and continuum states of drip-line nuclei using the complex scaling method

    NASA Astrophysics Data System (ADS)

    Myo, Takayuki; Katō, Kiyoshi

    2011-09-01

    Resonances and continuum states of He isotopes are investigated using the cluster orbital shell model (COSM) with the complex scaling method (CSM). We discuss the following subjects: 1) Spectroscopic factors of the unbound nucleus 7He into the 6He-n components and their relation to the one-neutron removal strengths of 7He. The importance of the 6He(2+) resonance is shown. 2) Structure of five-body 0+ resonance of 8He from the viewpoint of the two-neutron pair coupling. The monopole strengths into five-body unbound states are also investigated. It is found that the sequential breakup process of 8He → 7He+n → 6He+n+n is dominant in the monopole excitation, while the contribution of 8He(0+2) is negligible.

  15. Is Preoperative Chemoradiotherapy Beneficial for Sphincter Preservation in Low-Lying Rectal Cancer Patients?

    PubMed Central

    Park, In Ja; Yu, Chang Sik; Lim, Seok-Byung; Lee, Jong Lyul; Kim, Chan Wook; Yoon, Yong Sik; Park, Seong Ho; Kim, Jin Cheon

    2016-01-01

    Abstract The present study explored the benefit of preoperative chemoradiotherapy (PCRT) for sphincter preservation in locally advanced low-lying rectal cancer patients who underwent stapled anastomosis, especially in those with deep and narrow pelvises determined by magnetic resonance imaging. Patients with locally advanced low-lying rectal cancer (≤5 cm from the anal verge) who underwent stapled anastomosis were included. Patients were categorized into two groups (PCRT+ vs. PCRT–) according to PCRT application. Patients in the PCRT+ group were matched to those in the PCRT– group according to potential confounding factors (age, gender, clinical stage, and body mass index) for sphincter preservation. Sphincter preservation, permanent stoma, and anastomosis-related complications were compared between the groups. Pelvic magnetic resonance imaging was used to measure 12 dimensions representing pelvic cavity depth and width with which deep and narrow pelvis was defined. The impact of PCRT on sphincter preservation and permanent stoma in pelvic dimensions defined as deep and narrow pelvis was evaluated, and factors associated with sphincter preservation and permanent stoma were analyzed. One hundred sixty-six patients were one-to-one matched between the PCRT+ and PCRT− groups. Overall, sphincter-saving surgery was performed in 66.3% and the rates were not different between the 2 groups. Anastomotic complications and permanent stoma occurred nonsignificantly more frequently in the PCRT+ group. PCRT was not associated with higher rate of sphincter preservation in all pelvic dimensions defined as deep and narrow pelvis, while PCRT was related to higher rate of permanent stoma in shorter transverse diameter and interspinous distance. On logistic regression analysis, PCRT was not shown to influence both sphincter preservation and permanent stoma, while longer transverse diameter and interspinous distance were associated with lower rate of permanent stoma. PCRT had

  16. Low-lying dipole excitations in vibrational nuclei: The Cd isotopic chain studied in photon scattering experiments

    SciTech Connect

    Kohstall, C.; Belic, D.; Kneissl, U.; Nord, A.; Pitz, H.H.; Scheck, M.; Stedile, F.; Brentano, P. von; Fransen, C.; Gade, A.; Herzberg, R.-D.; Jolie, J.; Linnemann, A.; Pietralla, N.; Werner, V.; Yates, S.W.

    2005-09-01

    High-resolution nuclear resonance fluorescence experiments (NRF) were performed on {sup 110,111,112,114,116}Cd at the bremsstrahlung facility of the 4.3-MV Dynamitron accelerator in Stuttgart to study the low-lying dipole strength distributions in these vibrational nuclei. Numerous excited states, most of them previously unknown, were observed in the excitation energy range up to 4 MeV. Detailed spectroscopic information has been obtained on excitation energies, spins, decay widths, decay branchings, and transition probabilities. For states in the even-even isotopes {sup 110,112,114,116}Cd, parities could be assigned from linear polarization measurements. Together with our previous results for {sup 108,112,113,114}Cd from NRF studies without polarization measurements, systematics was established for the dipole strength distributions of the stable nuclei within the Cd isotopic chain. The results are discussed with respect to the systematics of E1 two-phonon excitations and mixed-symmetry states in even-even nuclei near the Z=50 shell closure and the fragmentation of these excitation modes in the odd-mass Cd isotopes.

  17. Low-lying Structure of 132Xe from Inelastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Peters, E. E.; Chakraborty, A.; Crider, B. P.; Kumar, A.; Prados-Estévez, F. M.; Ashley, S. F.; McEllistrem, M. T.; Yates, S. W.

    2011-10-01

    The stable isotopes of xenon span a region which exhibits the transition from spherical vibrators to gamma-soft nuclei and could thus provide some insight into this lesser understood shape transition. Many measurements to examine the nuclear structure of the xenon isotopes are constrained, however, as xenon is a gas under ambient conditions. Recently, highly enriched samples of 132Xe and 134Xe were converted to solid XeF2 and were studied at the University of Kentucky 7-MV Van de Graaff accelerator facility using inelastic neutron scattering with gamma-ray detection. Lifetimes for some of the low-lying levels were determined via the Doppler-shift attenuation method and reduced transition probabilities were determined. First results of the experiments on 132Xe will be presented. This material is based on work supported by the U.S. National Science Foundation under grant no. PHY-0956310.

  18. Low-lying Structure of ^134Xe from Inelastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Peters, E. E.; Crider, B. P.; Ashley, S. F.; McEllistrem, M. T.; Yates, S. W.

    2010-11-01

    Unlike the transition from spherical vibrators to axially symmetric rotors, little is known about the transition from spherical vibrators to gamma-soft nuclei. The stable isotopes of xenon span a region which exhibits this lesser understood shape transition. While ^136Xe shows evidence of being a spherical vibrator, the lighter xenon nuclei demonstrate gamma-soft behavior. Measurements to determine the nuclear structure of the xenon isotopes are difficult, however, since they are gases under ambient conditions, and solid targets are much more amenable to typical methods. Recently, highly enriched (>99.9%) samples of ^132Xe and ^134Xe were converted to solid XeF2. These isotopes were studied at the University of Kentucky 7-MV Van de Graaff accelerator facility using the inelastic neutron scattering reaction with gamma-ray detection. Both excitation function and angular distribution data were obtained for the low-lying levels. First results of the experiments on ^134Xe will be presented.

  19. Excitation of the Yb II transitions terminating on the low-lying odd levels

    NASA Astrophysics Data System (ADS)

    Smirnov, Yu. M.

    2007-10-01

    Excitation of the transitions from the even levels of a singly charged ytterbium ion that terminate on the low-lying odd levels 4 f 13(2 F °)6 s 2 2 F °, 4 f 14(1 S)6 p 2 P °, and 4 f 13(2 F °7/2) 5 d6 p(3 D)3[3/2]° is experimentally studied by measuring 51 excitation cross sections at an electron energy of 50 eV, and 16 optical excitation functions are determined within the electron energy range 0 200 eV. The largest magnitudes of the measured cross sections exceed 3 × 10-17 cm2.

  20. The fate of water deposited in the low-lying northern plains

    NASA Technical Reports Server (NTRS)

    Carr, M. H.

    1993-01-01

    Many large outflow channels terminate in the low-lying northern plains. If the outflow channels formed by running water, as appears likely, then standing bodies of water must have accumulated at the ends of the channels. Most of the observed channels, and hence the bodies of water, are post-Noachian. They formed after the period for which we have the most abundant evidence of climate change. While it has been speculated that the post-Noachian period has experienced large, episodic, climatic excursions, this paper takes the more conservative view that the climatic conditions on Mars, at least from mid-Hesperian onward, were mostly similar to the climatic conditions that prevail in the present epoch. Thus obliquity variations are taken into account, but massive climate changes induced by the floods are considered so improbable that they are ignored.

  1. Static Dipole Polarizabilities for Low-Lying Rovibrational States of HD+

    NASA Astrophysics Data System (ADS)

    Tian, Quan-Long; Tang, Li-Yan; Yan, Zong-Chao; Shi, Ting-Yun

    2015-08-01

    Not Available Supported by the National Natural Science Foundation of China under Grant Nos 11474319 and 11274348, the National Basic Research Program of China under Grant No 2012CB821305, the Natural Sciences and Engineering Research Council of Canada, and the CAS/SAFEA International Partnership Program for Creative Research Teams.

  2. Collectivity of low-lying states under random two-body interactions

    SciTech Connect

    Zhao, Y. M.; Ping, J. L.; Arima, A.

    2007-11-15

    In this article we study the behavior of collectivity under random two-body interactions in the framework of the fermion dynamical symmetry model (FDSM). We found that a Hamiltonian with the SO(8) symmetry of the FDSM does not give vibrational and rotational modes under random interactions while a Hamiltonian with the SP(6) symmetry does. It is suggested that collective motions such as vibration and rotation are closely related not only to the quadruple-quadruple correlation in the Hamiltonian but also to the dynamical symmetries of the Hamiltonian.

  3. Electron impact excitation and assignment of the low-lying electronic states of N2O

    NASA Technical Reports Server (NTRS)

    Hall, R. I.; Chutjian, A.; Trajmar, S.

    1973-01-01

    Electron scattering spectra of nitrous oxide are reported in the 5- to 10-eV energy-loss range at scattering angles of 20, 30, 90, and 130 deg at a residual energy of 7.0 eV; and at residual energies of 10.0, 2.0, 1.0, 0.6, and 0.2 eV at a scattering angle of 90 deg. Several new distinct and overlapping continua are observed to lie in this energy-loss range. The experimental spectra are discussed in the light of semiempirical INDO calculations of Chutjian and Segal (1972) of the vertical transition energies of N2O. An assignment of the symmetries of the observed excitations consistent with the experimental and theoretical data is suggested.

  4. Modeling electron dynamics coupled to continuum states in finite volumes with absorbing boundaries

    NASA Astrophysics Data System (ADS)

    De Giovannini, Umberto; Larsen, Ask Hjorth; Rubio, Angel

    2015-03-01

    Absorbing boundaries are frequently employed in real-time propagation of the Schrödinger equation to remove spurious reflections and efficiently emulate outgoing boundary conditions. These conditions are a fundamental ingredient for the calculation of observables involving infinitely extended continuum states in finite volumes. In the literature, several boundary absorbers have been proposed. They mostly fall into three main families: mask function absorbers, complex absorbing potentials, and exterior complex-scaled potentials. To date none of the proposed absorbers is perfect, and all present a certain degree of reflections. Characterization of such reflections is thus a critical task with strong implications for time-dependent simulations of atoms and molecules. We introduce a method to evaluate the reflection properties of a given absorber and present a comparison of selected samples for each family of absorbers. Further, we discuss the connections between members of each family and show how the same reflection curves can be obtained with very different absorption schemes.

  5. Self-localized states for electron transfer in nonlocal continuum deformable media

    NASA Astrophysics Data System (ADS)

    Cisneros-Ake, Luis A.

    2016-08-01

    We consider the problem of electron transport in a deformable continuum medium subjected to an external harmonic substrate potential. We then consider the quasi-stationary state of the full problem to find a Gross-Pitaevskii type equation with a nonlocal external potential, which is solved by variational and numerical means (considered as the exact solution) to find the parameter conditions for the existence of self-localized solutions. The variational approach predicts a threshold on the on-site or nonlocality parameter where localized solutions cease to exist from the Non-Linear Schrödinger soliton limit. A numerical continuation of stationary state solutions in the corresponding discrete system is used to confirm the prediction of the turning value in the on-site term. We finally study the full stationary state and make use of an approximation, proposed by Briedis et al. [17], for the nonlocal term, corresponding to strong nonlocalities, to find analytic expressions for self-localized states in terms of the series solutions of a nonlinear modified Bessel equation.

  6. Differential Neutron Scattering Cross-Sections for the Low-Lying Levels of THORIUM-232, URANIUM-235 and URANIUM-238.

    NASA Astrophysics Data System (ADS)

    Goswami, Ganesh Chandra

    Differential cross sections have been measured for the ground state and for the low-lying levels of ('232)Th, ('235)U, ('238)U via neutron time-of-flight technique. This work consists of the study of neutron scattering cross sections in the following areas: (i) The cross sections of ('232)Th in the incident energy range 185-2400 keV for ground state rotational band (GSRB) levels 0('+) (ground state), 2('+) (49 keV), and 4('+) (162 keV), (ii) the cross sections of ('235)U at incident energies of 185 keV and 550 keV for groups of levels, ground state + 77 eV + 13 keV and 46 + 52 keV, and (iii) the cross sections of ('238)U in the incident energy range 185-920 keV for GSRB levels 0('+) (ground state), 2('+) (45 keV) and 4('+) (148 keV). The University of Lowell 5.5 MV pulsed Van -de-Graaff accelerator with Mobley bunching system was employed. Neutrons were generated via the ('7)Li(p,n)('7)Be reaction in a metallic lithium target having thickness 8-10 keV. An overall resolution of 15-20 keV was maintained throughout the measurements. The scatterers were disk shaped. Careful attention has been paid to data reduction, angular resolution, multiple scattering corrections, and attenuation corrections. The results are compared with data of other investigators and ENDF/B-V.

  7. Impulsive thermal x-ray emission from a low-lying coronal loop

    SciTech Connect

    Liu, Siming; Li, Youping; Fletcher, Lyndsay

    2013-06-01

    Understanding the relationship among different emission components plays an essential role in the study of particle acceleration and energy conversion in solar flares. In flares where gradual and impulsive emission components can be readily identified, the impulsive emission has been attributed to non-thermal particles. We carry out detailed analysis of Hα and X-ray observations of a GOES class B microflare loop on the solar disk. The impulsive hard X-ray emission, however, is found to be consistent with a hot, quasi-thermal origin, and there is little evidence of emission from chromospheric footpoints, which challenges conventional models of flares and reveals a class of microflares associated with dense loops. Hα observations indicate that the loop lies very low in the solar corona or even in the chromosphere and both emission and absorption materials evolve during the flare. The enhanced Hα emission may very well originate from the photosphere when the low-lying flare loop heats up the underlying chromosphere and reduces the corresponding Hα opacity. These observations may be compared with detailed modeling of flare loops with the internal kink instability, where the mode remains confined in space without apparent change in the global field shape, to uncover the underlying physical processes and to probe the structure of solar atmosphere.

  8. Process-based model predictions of hurricane induced morphodynamic change on low-lying barrier islands

    USGS Publications Warehouse

    Plant, Nathaniel G.; Thompson, David M.; Elias, Edwin

    2011-01-01

    Using Delft3D, a Chandeleur Island model was constructed to examine the sediment-transport patterns and morphodynamic change caused by Hurricane Katrina and similar storm events. The model setup included a coarse Gulf of Mexico domain and a nested finer-resolution Chandeleur Island domain. The finer-resolution domain resolved morphodynamic processes driven by storms and tides. A sensitivity analysis of the simulated morphodynamic response was performed to investigate the effects of variations in surge levels. The Chandeleur morphodynamic model reproduced several important features that matched observed morphodynamic changes. A simulation of bathymetric change driven by storm surge alone (no waves) along the central portion of the Chandeleur Islands showed (1) a general landward retreat and lowering of the island chain and (2) multiple breaches that increased the degree of island dissection. The locations of many of the breaches correspond with the low-lying or narrow sections of the initial bathymetry. The major part of the morphological change occurred prior to the peak of the surge when overtopping of the islands produced a strong water-level gradient and induced significant flow velocities.

  9. Numerical simulation of a low-lying barrier island's morphological response to Hurricane Katrina

    USGS Publications Warehouse

    Lindemer, C.A.; Plant, N.G.; Puleo, J.A.; Thompson, D.M.; Wamsley, T.V.

    2010-01-01

    Tropical cyclones that enter or form in the Gulf of Mexico generate storm surge and large waves that impact low-lying coastlines along the Gulf Coast. The Chandeleur Islands, located 161. km east of New Orleans, Louisiana, have endured numerous hurricanes that have passed nearby. Hurricane Katrina (landfall near Waveland MS, 29 Aug 2005) caused dramatic changes to the island elevation and shape. In this paper the predictability of hurricane-induced barrier island erosion and accretion is evaluated using a coupled hydrodynamic and morphodynamic model known as XBeach. Pre- and post-storm island topography was surveyed with an airborne lidar system. Numerical simulations utilized realistic surge and wave conditions determined from larger-scale hydrodynamic models. Simulations included model sensitivity tests with varying grid size and temporal resolutions. Model-predicted bathymetry/topography and post-storm survey data both showed similar patterns of island erosion, such as increased dissection by channels. However, the model under predicted the magnitude of erosion. Potential causes for under prediction include (1) errors in the initial conditions (the initial bathymetry/topography was measured three years prior to Katrina), (2) errors in the forcing conditions (a result of our omission of storms prior to Katrina and/or errors in Katrina storm conditions), and/or (3) physical processes that were omitted from the model (e.g., inclusion of sediment variations and bio-physical processes). ?? 2010.

  10. Low-lying even-parity meson resonances and spin-flavor symmetry

    SciTech Connect

    Garcia-Recio, C.; Geng, L. S.; Nieves, J.; Salcedo, L. L.

    2011-01-01

    Based on a spin-flavor extension of chiral symmetry, a novel s-wave meson-meson interaction involving members of the {rho} nonet and of the {pi} octet is introduced, and its predictions are analyzed. The starting point is the SU(6) version of the SU(3)-flavor Weinberg-Tomozawa Lagrangian. SU(6) symmetry-breaking terms are then included to account for the physical meson masses and decay constants in a way that preserves (broken) chiral symmetry. Next, the T-matrix amplitudes are obtained by solving the Bethe-Salpeter equation in a coupled-channel scheme, and the poles are identified with their possible Particle Data Group counterparts. It is shown that most of the low-lying even-parity Particle Data Group meson resonances, especially in the J{sup P}=0{sup +} and 1{sup +} sectors, can be classified according to multiplets of SU(6). The f{sub 0}(1500), f{sub 1}(1420), and some 0{sup +}(2{sup ++}) resonances cannot be accommodated within this scheme, and thus they would be clear candidates to be glueballs or hybrids. Finally, we predict the existence of five exotic resonances (I{>=}3/2 and/or |Y|=2) with masses in the range of 1.4-1.6 GeV, which would complete the 27{sub 1}, 10{sub 3}, and 10{sub 3}* multiplets of SU(3) x SU(2).

  11. Quantum phase transition triggering magnetic bound states in the continuum in graphene

    NASA Astrophysics Data System (ADS)

    Guessi, L. H.; Marques, Y.; Machado, R. S.; Kristinsson, K.; Ricco, L. S.; Shelykh, I. A.; Figueira, M. S.; de Souza, M.; Seridonio, A. C.

    2015-12-01

    Graphene hosting a pair of collinear adatoms in the phantom atom configuration has density of states vanishing in the vicinity of the Dirac point which can be described in terms of the pseudogap scaling as cube of the energy, Δ ∝|ɛ| 3 , which leads to the appearance of spin-degenerate bound states in the continuum (BICs) [Phys. Rev. B 92, 045409 (2015), 10.1103/PhysRevB.92.045409]. In the case when adatoms are locally coupled to a single carbon atom the pseudogap scales linearly with energy, which prevents the formation of BICs. Here, we explore the effects of nonlocal coupling characterized by the Fano factor of interference q0, tunable by changing the slope of the Dirac cones in the graphene band structure. We demonstrate that three distinct regimes can be identified: (i) for q0qc 2 the cubic scaling of the pseudogap with energy Δ ∝|ɛ| 3 characteristic to the phantom atom configuration is restored and the phase with nonmagnetic BICs is recovered. The phase with magnetic BICs can be described in terms of an effective intrinsic exchange field of ferromagnetic nature between the adatoms mediated by graphene monolayer. We thus propose a new type of QPT resulting from the competition between two ground states, respectively characterized by spin-degenerate and magnetic BICs.

  12. 4He+n+n continuum within an ab initio framework

    DOE PAGESBeta

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

    2014-07-16

    In this study, the low-lying continuum spectrum of the 6He nucleus is investigated for the first time within an ab initio framework that encompasses the 4He+n+n three-cluster dynamics characterizing its lowest decay channel. This is achieved through an extension of the no-core shell model combined with the resonating-group method, in which energy-independent nonlocal interactions among three nuclear fragments can be calculated microscopically, starting from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with three-body scattering boundary conditions by means of the hyperspherical-harmonics method on a Lagrange mesh. Using amore » soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we find the known Jπ = 2+ resonance as well as a result consistent with a new low-lying second 2+ resonance recently observed at GANIL at ~2.6 MeV above the He6 ground state. We also find resonances in the 2–, 1+, and 0– channels, while no low-lying resonances are present in the 0+ and 1– channels.« less

  13. Lifetime measurements of 17C excited states and three-body and continuum effects

    DOE PAGESBeta

    Smalley, D.; Iwasaki, H.; Navratil, P.; Roth, R.; Langhammer, J.; Bader, V. M.; Bazin, D.; Barryman, J. S.; Campbell, C. M.; Dohet-Eraly, J.; et al

    2015-12-18

    We studied transition rates for the lowest 1/2+ and 5/2+ excited states of 17C through lifetime measurements with the GRETINA array using the recoil-distance method. The present measurements provide a model-independent determination of transition strengths giving the values of B(M1;1/2+ → 3/2+g.s.) = 1.04+0.03–0.12 × 10–2μ2N and B(M1;5/2+ → 3/2+g.s.) = 7.12+1.27–0.96 × 10–2μ2N. The quenched M1 transition strength for the 1/2+ → 3/2+g.s. transition, with respect to the 5/2+ → 3/2+g.s. transition, has been confirmed with greater precision. Furthermore, the current data are compared to importance-truncated no-core shell model calculations addressing effects due to continuum and three-body forces.

  14. Continuum electrodynamics of type-II superconductors in the mixed state: The dc and ac response

    SciTech Connect

    Placais, B.; Mathieu, P.; Simon, Y.; Sonin, E.B.; Traito, K.B.

    1996-11-01

    The dc and ac response of the ideal type-II superconductor in the mixed state is analyzed in the frame of a continuum electrodynamics, in which all fields are averaged on a scale exceeding the intervortex distance. The results of previous calculations are brought together and compared, while paying special attention to the role of the vortex line tension and the normal current. The electromagnetic response is studied in the whole range of magnetic fields and frequencies. The possible effect of the normal current on vortex motion is discussed. We argue in this respect that existing theories, where the Lorentz force involves the normal current, are not consistent with Onsager relations. Due to vortex line tension the external fields penetrate into a superconductor as a superposition of two modes with different complex wave numbers (the two-mode electrodynamics). Obtained expressions for the surface impedance should permit one to determine the parameters of the theory from the experiment and to discriminate different models of vortex motion. {copyright} {ital 1996 The American Physical Society.}

  15. Time-Dependent Density Functional Theory Study of Low-Lying Absorption and Fluorescence Band Shapes for Phenylene-Containing Oligoacenes.

    PubMed

    Jun, Ye

    2015-12-24

    Low-lying band shapes of absorption and fluorescence spectra for a member of a newly synthesized family of phenylene-containing oligoacenes (POA 6) reported in J. Am. Chem. Soc. 2012 , 134 , 15351 are studied theoretically with two different approaches with TIPS-anthracene as a comparison. Underlying photophysics and exciton-phonon interactions in both molecules are investigated in details with the aid of the time-dependent density functional theory and multimode Brownian oscillator model. The first two low-lying excited-states of POA 6 were found to exhibit excitation characteristics spanning entire conjugated backbone despite the presence of antiaromatic phenylene section. Absorption and fluorescence spectra calculated from both time-dependent density functional theory and multimode Brownian oscillator model are shown to reach good agreement with experimental ones. The coupling between phonon modes and optical transitions is generally weak as suggested by the multimode Brownian oscillator model. Broader peaks of POA 6 spectra are found to relate to stronger coupling between low frequency phonon modes such as backbone twisting (with frequency <300 cm(-1)) and optical transitions. Furthermore, POA 6 exhibits weaker exciton-phonon coupling for the phonon modes above 1000 cm(-1) compared to TIPS-anthracene owing to extended conjugated backbone. A significant coupling between an in-plane breathing mode localized around the antiaromatic phenylene segment with frequency at 1687 cm(-1) and optical transitions for the first two excited-states of POA 6 is also observed. PMID:26611665

  16. Extrapolation methods for obtaining low-lying eigenvalues of a large-dimensional shell model Hamiltonian matrix

    SciTech Connect

    Yoshinaga, N.; Arima, A.

    2010-04-15

    We propose some new, efficient, and practical extrapolation methods to obtain a few low-lying eigenenergies of a large-dimensional Hamiltonian matrix in the nuclear shell model. We obtain those energies at the desired accuracy by extrapolation after diagonalizing small-dimensional submatrices of the sorted Hamiltonian matrix.

  17. Sea Level Rise Enhanced Halocarbon Production in Low-lying Coastal Ecosystem in the Southeastern US

    NASA Astrophysics Data System (ADS)

    Chow, A. T.; Conner, W.; Williams, T.; Song, B.

    2010-12-01

    Saltwater tides bring high concentrations of chloride and bromide inland where it mixes with terrestrial humic substances from surrounding forested watersheds and ferric/ferrous ions from shallow groundwater. With all the essential precursors (i.e., chloride, bromide, and humic substances) and catalysts (ferric/ferrous ions with sunlight), low-lying coastal ecosystems could be a hotspot for halocarbon formation. Fluctuating water levels and salinity due to the tidal cycle alter both redox reactions and water chemistry, influencing the formation and fate of halocarbons. A controlled study was conducted to confirm the abiotic formation of trihalomethanes (THMs) by the photo-Fenton reaction and the effects of the precursors on their formation. Four THM species, including chloroform (CHCl3), bromodichloromethane (CHBrCl2), dibromochloromethane (CHBr2Cl), and bromoform (CHBr3), were examined. Sets of aqueous solutions were prepared using filtered Waccamaw River samples and synthesized NaCl / NaBr, and Fe2(SO4)3 and H2O2 solutions. Solutions were enclosed in quartz tubes and exposed for 7 days to natural sunlight. Although total THM formation increased with DOC concentration, the reactivity of C in forming THM was relatively consistent across DOC concentrations, with an average of 2.6 nmol-THM mmol-C-1. The reactivity in forming THMs through the photo-Fenton reaction was significantly lower than that in chlorinated water. Reactivity generally ranged from 3-20 mmol-THM mol-C-1. The differences in reactivity suggested that greater yield of THMs could be produced under the right reaction condition. In particular, the study showed that bromide increases the reactivity of DOC in forming THMs and enhances the formation of brominated THMs. The bromine substitution factor in the NaCl treatment ranged from 19 to 24% but increased to 43 and 46% when NaBr was added. Results suggest that increased salinity and bromide concentration in saltwater-impacted coastal ecosystems could

  18. Continuum emission in Nd3+/Yb3+ co-doped Ca12Al14O33 phosphor: Charge transfer state luminescence versus induced optical heating

    NASA Astrophysics Data System (ADS)

    Verma, R. K.; Rai, S. B.

    2013-02-01

    An unusual phenomenon of local heating and associated emission of continuum in lanthanide doped material has attracted much interest currently because of its use in white light generation and in localized heating. In the present work, Nd3+/Yb3+ co-doped Ca12Al14O33 phosphor has been synthesized, which gives broad continuum emission both by downconversion (DC) and upconversion (UC) processes. On 266 nm excitation, broad continuum emission is achieved through charge transfer state (CTS) luminescence of Yb3+ ion. On the other hand on 976 nm excitation, UC emission is observed from Nd3+ ion, which at higher pump power gives continuum emission.

  19. Low-lying spectroscopy of a few even-even silicon isotopes investigated with the multiparticle-multihole Gogny energy density functional

    NASA Astrophysics Data System (ADS)

    Pillet, N.; Zelevinsky, V. G.; Dupuis, M.; Berger, J.-F.; Daugas, J. M.

    2012-04-01

    A multiconfiguration microscopic method has been applied with the Gogny effective interaction to the calculation of low-lying positive-parity states in even-even 26-32Si isotopes. The aim of the study is to compare the results of this approach with those of a standard method of generator coordinate method (GCM) type and to get insight into the predictive power of multiconfiguration methods employed with effective nucleon-nucleon force tailored to mean-field calculations. It is found that the multiconfiguration approach leads to an excellent description of the low-lying spectroscopy of 26Si, 28Si, and 32Si, but gives a systematic energy shift in 30Si. A careful analysis of this phenomenon shows that this discrepancy originates from too large proton-neutron matrix elements supplied by the Gogny interaction at the level of the approximate resolution of the multiparticle-multihole configuration mixing method done in the present study. These proton-neutron matrix elements enter in the definition of both single-particle orbital energies and coupling matrix elements. Finally, a statistical analysis of highly excited configurations in 28Si is performed, revealing exponential convergence in agreement with previous work in the context of the shell model approach. This latter result provides strong arguments toward an implicit treatment of highly excited configurations.

  20. Doubling of states, quantum anomalies, and possible cosmological consequences in the continuum limit of the theory of discrete quantum gravity

    SciTech Connect

    Vergeles, S. N.

    2008-01-15

    The problem of the doubling of states is investigated in the framework of the theory of discrete quantum gravity under the assumption that the theory has a continuum (macroscopic) limit. It is demonstrated that irregular (in some sense) modes of fields (i.e., modes that change abruptly on scales of a lattice step and have a finite energy when the lattice step tends to zero) are separated from the normal modes. Some cosmological consequences of this finding are discussed.

  1. Low-lying intruder and tensor-driven structures in 82As revealed by β decay at a new movable-tape-based experimental setup

    NASA Astrophysics Data System (ADS)

    Etilé, A.; Verney, D.; Arsenyev, N. N.; Bettane, J.; Borzov, I. N.; Cheikh Mhamed, M.; Cuong, P. V.; Delafosse, C.; Didierjean, F.; Gaulard, C.; Van Giai, Nguyen; Goasduff, A.; Ibrahim, F.; Kolos, K.; Lau, C.; Niikura, M.; Roccia, S.; Severyukhin, A. P.; Testov, D.; Tusseau-Nenez, S.; Voronov, V. V.

    2015-06-01

    The β decay of 82Ge Ge was re-investigated using the newly commissioned tape station BEDO at the electron-driven ISOL (isotope separation on line) facility ALTO operated by the Institut de Physique Nucléaire, Orsay. The original motivation of this work was focused on the sudden occurrence in the light N =49 odd-odd isotonic chain of a large number of J ≤1 states (positive or negative parity) in 80Ga by providing a reliable intermediate example, viz., 82As. The extension of the 82As level scheme towards higher energies from the present work has revealed three potential 1+ states above the already known one at 1092 keV. In addition our data allow ruling out the hypothesis that the 843 keV level could be a 1+ state. A detailed analysis of the level scheme using both an empirical core-particle coupling model and a fully microscopic treatment within a Skyrme-QRPA (quasiparticle random-phase approximation) approach using the finite-rank separable approximation was performed. From this analysis two conclusions can be drawn: (i) the presence of a large number of low-lying low-spin negative parity states is due to intruder states stemming from above the N =50 shell closure, and (ii) the sudden increase, from 82As to 80Ga, of the number of low-lying 1+ states and the corresponding Gamow-Teller fragmentation are naturally reproduced by the inclusion of tensor correlations and couplings to 2p-2h excitations.

  2. The water budget of a coastal low-lying wetland area at the German Baltic Coast

    NASA Astrophysics Data System (ADS)

    Bronstert, Axel; Graeff, Thomas; Selle, Benny; Salzmann, Thomas; Franck, Christian; Miegel, Konrad

    2016-04-01

    that despite low slope, sandy soils and forest vegetation, the catchment's hydrology is dominated by quick discharge components, for which the near-surface groundwater and the reaction for open water surfaces are the main cause. The seasonality of the area's discharge is characterized by the formation of quick discharge components mainly during the winter half-year, and by the retention effect of the lowland/fen. This retention is especially high in summer, when the surface and ground water levels have decreased due to high evaporation rates and the discharge out of the area may cease. The magnitude of the area's outflow thus generally depends on the catchment's water level. Due to the possible backlog of surface water caused by high water levels of the Baltic Sea, the direction of flow may reverse episodically. In the subareas between the trenches of the lowland, vertical exchange processes from precipitation and evaporation dominate. The lateral sub-surface interaction from/to the Baltic Sea is rather small due to the particular low local subsurface hydraulic conductivity and the very small hydraulic gradient. In summary, it can be said that this coastal low-lying wetland in the restoration phase shows rather heterogeneous hydrological processes and water balance. Characteristic are the high relevance of the subsurface processes and a strong seasonal variation, i.e. very low discharge rates in summer (except for summer convective rain storms) and considerable discharge rates in winter. The anthropogenic interventions in those coastal areas during the last two centuries have changed their water balance exceedingly. The interaction with the Baltic Sea via groundwater exchange under the dunes is very small.

  3. Impact of the electron environment on the lifetime of the {sup 229}Th{sup m} low-lying isomer

    SciTech Connect

    Karpeshin, F. F.; Trzhaskovskaya, M. B.

    2007-11-15

    The question of the lifetime of the {sup 229}Th{sup m} low-lying isomer is considered in light of current experimental research. A strong effect of the electron shell on lifetime is demonstrated, depending on the energy of the isomer. Calculations are performed within the framework of the multiconfiguration Dirac-Fock method. The calculated lifetime ranges from around 1 min down to 10{sup -5} s. Prospects for further experimental research of the isomer are discussed.

  4. 4He+n+n continuum within an ab initio framework

    SciTech Connect

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

    2014-07-16

    In this study, the low-lying continuum spectrum of the 6He nucleus is investigated for the first time within an ab initio framework that encompasses the 4He+n+n three-cluster dynamics characterizing its lowest decay channel. This is achieved through an extension of the no-core shell model combined with the resonating-group method, in which energy-independent nonlocal interactions among three nuclear fragments can be calculated microscopically, starting from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with three-body scattering boundary conditions by means of the hyperspherical-harmonics method on a Lagrange mesh. Using a soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we find the known Jπ = 2+ resonance as well as a result consistent with a new low-lying second 2+ resonance recently observed at GANIL at ~2.6 MeV above the He6 ground state. We also find resonances in the 2, 1+, and 0 channels, while no low-lying resonances are present in the 0+ and 1 channels.

  5. Fano effect and bound state in continuum in electron transport through an armchair graphene nanoribbon with line defect

    PubMed Central

    2013-01-01

    Electron transport properties in an armchair graphene nanoribbon are theoretically investigated by considering the presence of line defect. It is found that the line defect causes the abundant Fano effects and bound state in continuum (BIC) in the electron transport process, which are tightly dependent on the width of the nanoribbon. By plotting the spectra of the density of electron states of the line defect, we see that the line defect induces some localized quantum states around the Dirac point and that the different localizations of these states lead to these two kinds of transport results. Next, the Fano effect and BIC phenomenon are detailedly described via the analysis about the influence of the structure parameters. According to the numerical results, we propose such a structure to be a promising candidate for graphene nanoswitch. PACS 81.05.Uw, 71.55.-i, 73.23.-b, 73.25.+i PMID:23870061

  6. Spin (1/2){sup +}, spin (3/2){sup +}, and transition magnetic moments of low lying and charmed baryons

    SciTech Connect

    Sharma, Neetika; Dahiya, Harleen; Chatley, P. K.; Gupta, Manmohan

    2010-04-01

    Magnetic moments of the low lying and charmed spin (1/2){sup +} and spin (3/2){sup +} baryons have been calculated in the SU(4) chiral constituent quark model ({chi}CQM) by including the contribution from cc fluctuations. Explicit calculations have been carried out for the contribution coming from the valence quarks, ''quark sea'' polarizations and their orbital angular momentum. The implications of such a model have also been studied for magnetic moments of the low lying spin (3/2){sup +{yields}}(1/2){sup +} and (1/2){sup +{yields}}(1/2){sup +} transitions as well as the transitions involving charmed baryons. The predictions of {chi}CQM not only give a satisfactory fit for the baryons where experimental data is available but also show improvement over the other models. In particular, for the case of {mu}(p), {mu}({Sigma}{sup +}), {mu}({Xi}{sup 0}), {mu}({Lambda}), Coleman-Glashow sum rule for the low lying spin (1/2){sup +} baryons and {mu}({Delta}{sup +}), {mu}({Omega}{sup -}) for the low lying spin (3/2){sup +} baryons, we are able to achieve an excellent agreement with data. For the spin (1/2){sup +} and spin (3/2){sup +} charmed baryon magnetic moments, our results are consistent with the predictions of the QCD sum rules, light cone sum rules and spectral sum rules. For the cases where light quarks dominate in the valence structure, the sea and orbital contributions are found to be fairly significant however, they cancel in the right direction to give the correct magnitude of the total magnetic moment. On the other hand, when there is an excess of heavy quarks, the contribution of the quark sea is almost negligible, for example, {mu}({Omega}{sub c}{sup 0}), {mu}({Lambda}{sub c}{sup +}), {mu}({Xi}{sub c}{sup +}), {mu}({Xi}{sub c}{sup 0}), {mu}({Omega}{sub cc}{sup +}), {mu}({Omega}{sup -}), {mu}({Omega}{sub c}*{sup 0}), {mu}({Omega}{sub cc}*{sup +}), and {mu}({Omega}{sub ccc}*{sup ++}). The effects of configuration mixing and quark masses have also been

  7. Vibronic effects on the low-lying electronic excitations in N2O induced by electron impact

    NASA Astrophysics Data System (ADS)

    Watanabe, Noboru; Takahashi, Masahiko

    2014-08-01

    We report a theoretical study on the valence-shell electronic excitations of N2O induced by electron impact. Momentum transfer-dependent generalized oscillator strengths (GOSs) or GOS profiles have been calculated for the low-lying electronic excitations using theoretical wave functions at the equation-of-motion coupled-cluster singles and doubles level. In the calculation, Herzberg-Teller vibronic effects are taken into account. The computed results are in overall agreement with experimental GOS profiles reported in the literature and reveal prominent roles of the bending vibration of N2O in the B1Δ and C1Π transitions.

  8. Inhomogeneous ordered states and translational nature of the gauge group in the landau continuum theory: I. General analysis

    SciTech Connect

    Braginsky, A. Ya.

    2007-07-15

    A phenomenological continuum theory of phase transitions to a global inhomogeneous state of a crystal must take into account the compensating fields that represent the fields of stresses caused by dislocations appearing at the boundaries between local homogeneous regions. These compensating fields, which are introduced in order to satisfy the condition of invariance of the Landau potential with respect to the operation of translation, enter into the theory via extended derivatives of the local order parameters with respect to macroscopic coordinates of the local homogeneous regions in the crystal. Because of this extension of derivatives, the theory of phase transitions to an inhomogeneous state must include the theory of elasticity, in which a potential of the stress field induced by the phase transition is proportional to the compensating field magnitude. The Kroener equation, which describes the state of dislocations induced by spatially inhomogeneous ordering, appears in this theory as a result of minimization of the Landau potential with respect to the compensating fields.

  9. Decay of bound states in the continuum of Majorana fermions induced by vacuum fluctuations: Proposal of qubit technology

    NASA Astrophysics Data System (ADS)

    Ricco, L. S.; Marques, Y.; Dessotti, F. A.; Machado, R. S.; de Souza, M.; Seridonio, A. C.

    2016-04-01

    We report on a theoretical investigation of the interplay between vacuum fluctuations, Majorana quasiparticles (MQPs), and bound states in the continuum (BICs) by proposing a new venue for qubit storage. BICs emerge due to quantum interference processes as the Fano effect and, since such a mechanism is unbalanced, these states decay as regular into the continuum. Such fingerprints identify BICs in graphene as we have discussed in detail in Phys. Rev. B 92, 245107 (2015), 10.1103/PhysRevB.92.245107 and Phys. Rev. B, 92, 045409 (2015), 10.1103/PhysRevB.92.045409. Here, by considering two semi-infinite Kitaev chains within the topological phase, coupled to a quantum dot (QD) hybridized with leads, we show the emergence of a novel type of BICs, in which MQPs are trapped. As the MQPs of these chains far apart build a delocalized fermion and qubit, we identify that the decay of these BICs is not connected to Fano and it occurs when finite fluctuations are observed in the vacuum composed by electron pairs for this qubit. From the experimental point of view, we also show that vacuum fluctuations can be induced just by changing the chain-dot couplings from symmetric to asymmetric. Hence, we show how to perform the qubit storage within two delocalized BICs of MQPs and to access it when the vacuum fluctuates by means of a complete controllable way in quantum transport experiments.

  10. Discovery of low-lying E1 and M1 strengths in {sup 232}Th

    SciTech Connect

    Adekola, A. S.; Hammond, S. L.; Hill, A.; Karwowski, H. J.; Angell, C. T.; Howell, C. R.; Kwan, E.; Kelley, J. H.

    2011-03-15

    Properties of low-energy dipole states in {sup 232}Th have been investigated with the nuclear resonance fluorescence technique. The present work used monoenergetic {gamma}-ray beams at energies of 2-4 MeV from the high-intensity {gamma}-ray source at Triangle Universities Nuclear Laboratory. Over 40 transitions corresponding to deexcitation to the ground state and first excited state were observed for the first time. Excitation energies, integrated cross sections, decay widths, branching ratios, and transition strengths for those states in {sup 232}Th were determined and compared with quasiparticle random-phase-approximation calculations. A large number of E1 transitions were observed for the first time in actinide nuclei with summed strength of 3.28(69)x10{sup -3} e{sup 2} fm{sup 2}. The observed summed M1 strength of 4.26(63){mu}{sub N}{sup 2} is in good agreement with the other actinides and with the systematics of the scissors mode in deformed rare-earth nuclei.

  11. From Low-Lying Roofs to Towering Spires: Toward a Heideggerian Understanding of Learning Environments

    ERIC Educational Resources Information Center

    Ream, Todd C.; Ream, Tyler W.

    2005-01-01

    This article explores the significance that environments play in terms of the learning process. In the United States, the legacy of John Dewey's intellectual efforts left a theoretical understanding that views the architectural composition of learning environments as instrumental mediums which house the educational process. This understanding of…

  12. Low lying electric dipole excitations in nuclei of the rare earth region

    SciTech Connect

    von Brentano, P.; Zilges, A.; Herzberg, R.D.; Zamfir, N.V.; Kneissl, U.; Heil, R.D.; Pitz, H.H.; Wesselborg, C.

    1992-10-01

    From many experiments with low energy photon scattering on deformed rare earth nuclei we have obtained detailed information about the distribution of electric dipole strength below 4 MeV. Apart from some weaker transitions between 2 and 4 MeV we observed one, and sometimes two, very strong El-groundstate transitions around 1.5 MeV in all examined nuclei. They arise from the de-excitation of the bandheads of the (J{sup {pi}},K)=(l{sup {minus}},0) and (J{sup {pi}},K)=(l{sup {minus}},1) octupole vibrational bands. It is shown that the decay branching ratios and the absolute transition strengths of these states can be reproduced rather well with an improved T(El)-operator in the sdf-Interacting Boson Model. Another class of octupole states has been investigated in the region of the semimagic nucleus {sup 142}Nd. Here a quintuplet of collective excitations around 3.5 MeV is expected due to the coupling of the 3{minus}-octupole vibration with the 2+-quadrupole vibration. We performed photon scattering experiments on the odd A neighboring nucleus {sup 141}Pr and found first evidence for the existence of 3{sup {minus}}{circle_times}2+{circle_times}particle-states.

  13. Strong Electron-Phonon Coupling Superconductivity Induced by a Low-Lying Phonon in IrGe

    SciTech Connect

    Hirai, Daigorou; Ali, Mazhar N.; Cava, Robert J.

    2014-02-26

    The physical properties of the previously reported superconductor IrGe and the Rh1-xIrxGe solid solution are investigated. IrGe has an exceptionally high superconducting transition temperature (Tc=4.7 K) among the isostructural 1:1 late-metal germanides MGe (M=Rh, Pd, Ir, and Pt). Specific-heat measurements reveal that IrGe has an anomalously low Debye temperature, originating from a low-lying phonon, compared to the other MGe phases. A large jump at Tc in the specific-heat data clearly indicates that IrGe is a strong coupling superconductor. In the Rh1-xIrxGe solid solution, a relationship between an anomalous change in lattice constants and the Debye temperature is observed. We conclude that the unusually high Tc for IrGe is likely due to strong electron–phonon coupling derived from the presence of a low-lying phonon.

  14. The Blackwater NWR inundation model. Rising sea level on a low-lying coast: land use planning for wetlands

    USGS Publications Warehouse

    Larsen, Curt; Clark, Inga; Guntenspergen, Glenn; Cahoon, Don; Caruso, Vincent; Hupp, Cliff; Yanosky, Tom

    2004-01-01

    shallow water surfaces has solved this problem. Our team has developed a detailed LIDAR map of the BNWR area at a 30 centimeter (ca. 1 ft) contour interval (figure 2). The new map allows us to identify the present marsh vegetation zones and to predict the location and area of future zones on a decade-by- decade basis over the next century at increments of sea level rise on the order of 3 cm/decade (ca. 1 inch). We have developed two scenarios for the model. The first is a steady-state model that uses the historic rate of sea level rise of 3.1 mm/yr to predict marsh areas. The second is a 'global warming' scenario utilizing a conservative IPCC model with an exponentially-increasing rate of sea level rise. Under either scenario, the BNWR is progressively inundated with an expanding core of open water. Although their positions change in the future, the areas of intertidal marsh as well as those of the critical high marsh remain fairly constant until the year 2050. Beyond that time, the low-lying land surface is overtopped by rising sea level and the area is dominated by open water. Our model suggests that wetland habitat in the Blackwater area might be maintained and sustained through a combination of public and private preservation efforts through easements in combination with judicious Federal land acquisition into the predicted areas of suitable marsh formation - but for only the next 50 years. Beyond that time much of this area will become open water.

  15. Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

    NASA Astrophysics Data System (ADS)

    Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier

    2016-04-01

    We have implemented the polarizable continuum model within the framework of the many-body Green's function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology.

  16. Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach.

    PubMed

    Duchemin, Ivan; Jacquemin, Denis; Blase, Xavier

    2016-04-28

    We have implemented the polarizable continuum model within the framework of the many-body Green's function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology. PMID:27131530

  17. Photoelectron circular dichroism of chiral molecules studied with a continuum-state-corrected strong-field approximation

    NASA Astrophysics Data System (ADS)

    Dreissigacker, Ingo; Lein, Manfred

    2014-05-01

    Motivated by recent experiments on circular dichroism in the photoelectron momentum distributions from strong-field ionization of chiral molecules [C. Lux et al., Angew. Chem. Int. Ed. 51, 5001 (2012), 10.1002/anie.201109035; C. S. Lehmann et al., J. Chem. Phys. 139, 234307 (2013), 10.1063/1.4844295], we investigate the origin of this effect theoretically. We show that it is not possible to describe photoelectron circular dichroism with the commonly used strong-field approximation due to its plane-wave nature. We therefore apply the Born approximation to the scattering state and use this as a continuum-state correction in the strong-field approximation. We obtain electron distributions for the molecules camphor and fenchone. In order to gain physical insight into the process, we study the contributions of individual molecular orientations.

  18. Photoionization microscopy of the lithium atom: Wave-function imaging of quasibound and continuum Stark states

    NASA Astrophysics Data System (ADS)

    Cohen, S.; Harb, M. M.; Ollagnier, A.; Robicheaux, F.; Vrakking, M. J. J.; Barillot, T.; Lépine, F.; Bordas, C.

    2016-07-01

    Photoionization of an atom in the presence of a uniform static electric field provides the unique opportunity to expand and visualize the atomic wave function at a macroscopic scale. In a number of seminal publications dating back to the 1980s, Fabrikant, Demkov, Kondratovich, and Ostrovsky showed that this goal could be achieved by projecting slow (meV) photoionized electrons onto a position-sensitive detector and underlined the distinction between continuum and resonant contributions. The uncovering of resonant signatures was achieved fairly recently in experiments on the nonhydrogenic lithium atoms [Cohen et al., Phys. Rev. Lett. 110, 183001 (2013)], 10.1103/PhysRevLett.110.183001. The purpose of the present article is the general description of these findings, with emphasis on the various manifestations of resonant character. From this point of view, lithium has been chosen as an illustrative example between the two limiting cases of hydrogen, where resonance effects are more easily identified, and heavy atoms like xenon, where resonant effects were not observed.

  19. Resonance ionization spectroscopy of thorium isotopes-towards a laser spectroscopic identification of the low-lying 7.6 eV isomer of 229Th

    NASA Astrophysics Data System (ADS)

    Raeder, S.; Sonnenschein, V.; Gottwald, T.; Moore, I. D.; Reponen, M.; Rothe, S.; Trautmann, N.; Wendt, K.

    2011-08-01

    In-source resonance ionization spectroscopy was used to identify an efficient and selective three-step excitation/ionization scheme of thorium, suitable for titanium:sapphire (Ti:sa) lasers. The measurements were carried out in the preparation of laser spectroscopic investigations for an identification of the low-lying 229mTh isomer predicted at 7.6 ± 0.5 eV above the nuclear ground state. Using a sample of 232Th, a multitude of optical transitions leading to over 20 previously unknown intermediate states of even parity as well as numerous high-lying odd parity auto-ionizing (AI) states were identified. Level energies were determined with an accuracy of 0.06 cm-1 for intermediate and 0.15 cm-1 for AI states. Using different excitation pathways, an assignment of total angular momenta for several energy levels was possible. One particularly efficient ionization scheme of thorium, exhibiting saturation in all three optical transitions, was studied in detail. For all three levels in this scheme, the isotope shifts of the isotopes 228Th, 229Th and 230Th relative to 232Th were measured. An overall efficiency including ionization, transport and detection of 0.6% was determined, which was predominantly limited by the transmission of the mass spectrometer ion optics.

  20. Continuum Effects and Three-Nucleon Forces in Neutron-Rich Oxygen Isotopes

    SciTech Connect

    Hagen, Gaute; Hjorth-Jensen, M.; Jansen, G R; Machleidt, R; Papenbrock, T.

    2012-01-01

    We employ interactions from chiral effective field theory and compute binding energies, excited states, and radii for isotopes of oxygen with the coupled-cluster method. Our calculation includes the effects of three-nucleon forces and of the particle continuum, both of which are important for the description of neutron-rich isotopes in the vicinity of the nucleus 24O. Our main results are the placement of the neutron drip-line at 24O, the assignment of spins, parities and resonance widths for several low-lying states of the drip-line nucleus, and an efficient approximation that incorporates the effects of three-body interactions.

  1. Spectroscopic calculations of the low-lying structure in exotic Os and W isotopes

    SciTech Connect

    Nomura, K.; Otsuka, T.; Rodriguez-Guzman, R.; Sarriguren, P.; Robledo, L. M.; Regan, P. H.; Stevenson, P. D.; Podolyak, Zs.

    2011-05-15

    Structural evolution in neutron-rich Os and W isotopes is investigated in terms of the interacting boson model (IBM) Hamiltonian determined by (constrained) Hartree-Fock-Bogoliubov calculations with the Gogny-D1S energy density functional (EDF). The interaction strengths of the IBM Hamiltonian are produced by mapping the potential energy surface (PES) of the Gogny-EDF with quadrupole degrees of freedom onto the corresponding PES of the IBM system. We examine the prolate-to-oblate shape/phase transition which is predicted to take place in this region as a function of neutron number N within the considered Os and W isotopic chains. The onset of this transition is found to be more rapid compared to the neighboring Pt isotopes. The calculations also allow the prediction of spectroscopic variables (excited state energies and reduced transition probabilities) which are presented for the neutron-rich {sup 192,194,196}W nuclei, for which there is only very limited experimental data available to date.

  2. Gulf of Mexico Region - Highlighting Low-Lying Areas Derived from USGS Digital Elevation Data

    USGS Publications Warehouse

    Kosovich, John J.

    2008-01-01

    In support of U.S. Geological Survey (USGS) disaster preparedness efforts, this map depicts a color shaded relief representation of the area surrounding the Gulf of Mexico. The first 30 feet of relief above mean sea level are displayed as brightly colored 5-foot elevation bands, which highlight low-elevation areas at a coarse spatial resolution. Standard USGS National Elevation Dataset (NED) 1 arc-second (nominally 30-meter) digital elevation model (DEM) data are the basis for the map, which is designed to be used at a broad scale and for informational purposes only. The NED data were derived from the original 1:24,000-scale USGS topographic map bare-earth contours, which were converted into gridded quadrangle-based DEM tiles at a constant post spacing (grid cell size) of either 30 meters (data before the mid-1990s data) or 10 meters (mid-1990s and later data). These individual-quadrangle DEMs were then converted to spherical coordinates (latitude/longitude decimal degrees) and edge-matched to ensure seamlessness. Approximately one-half of the area shown on this map has DEM source data at a 30-meter resolution, with the remaining half consisting of 10-meter contour-derived DEM data or higher-resolution LIDAR data. Areas below sea level typically are surrounded by levees or some other type of flood-control structures. State and county boundary, hydrography, city, and road layers were modified from USGS National Atlas data downloaded in 2003. The NED data were downloaded in 2005.

  3. Spin polarized bound states in the continuum in open Aharonov–Bohm rings with the Rashba spin–orbit interaction

    NASA Astrophysics Data System (ADS)

    Bulgakov, Evgeny N.; Sadreev, Almas F.

    2016-07-01

    We consider the trapping of electrons with a definite spin polarization by bound states in the continuum (BSC) in the open Aharonov–Bohm rings in the presence of the Rashba spin–orbit interaction (RSOI). Neglecting the Zeeman term we show the existence of BSCs in the one-dimensional ring when the eigenstates of the closed ring are doubly degenerate. With account of the Zeeman term BSCs occur only at the points of threefold degeneracy. The BSCs are found in the parametric space of flux and RSOI strength in close pairs with opposite spin polarization. Thereby the spin polarization of electrons transmitted through the ring can be altered by minor variation of magnetic or electric field at the vicinity of these pairs. Numerical simulations of the two-dimensional open ring show similar results for the BSCs. Encircling the BSC points in the parametric space of the flux and the RSOI constant gives rise to a geometric phase.

  4. Spin polarized bound states in the continuum in open Aharonov-Bohm rings with the Rashba spin-orbit interaction.

    PubMed

    Bulgakov, Evgeny N; Sadreev, Almas F

    2016-07-01

    We consider the trapping of electrons with a definite spin polarization by bound states in the continuum (BSC) in the open Aharonov-Bohm rings in the presence of the Rashba spin-orbit interaction (RSOI). Neglecting the Zeeman term we show the existence of BSCs in the one-dimensional ring when the eigenstates of the closed ring are doubly degenerate. With account of the Zeeman term BSCs occur only at the points of threefold degeneracy. The BSCs are found in the parametric space of flux and RSOI strength in close pairs with opposite spin polarization. Thereby the spin polarization of electrons transmitted through the ring can be altered by minor variation of magnetic or electric field at the vicinity of these pairs. Numerical simulations of the two-dimensional open ring show similar results for the BSCs. Encircling the BSC points in the parametric space of the flux and the RSOI constant gives rise to a geometric phase. PMID:27165662

  5. Spin Tests of a Low-lying Monoplane in Flight and in the Free-spinning Wind Tunnel

    NASA Technical Reports Server (NTRS)

    Seidman, Oscar; Mcavoy, William H

    1940-01-01

    Comparative full-scale and model spin tests were made with a low-lying monoplane in order to extend the available information as to the utility of the free-spinning wind tunnel as an aid in predicting full-scale spin characteristics. For a given control disposition the model indicated steeper spins than were actually obtained with the airplane, the difference being most pronounced for spins with elevators up. Recovery characteristics for the model, on the whole, agreed with those for the airplane, but a disagreement was noted for the case of recovery with elevators held full up. Free-spinning wind-tunnel tests are a useful aid in estimating spin characteristics of airplanes, but it must be appreciated that model results can give only general indications of full-scale behavior.

  6. From days to decades: numerical modelling of freshwater lens response to climate change stressors on small low-lying islands

    NASA Astrophysics Data System (ADS)

    Holding, S.; Allen, D. M.

    2015-02-01

    Freshwater lenses on small islands are vulnerable to many climate change-related stressors, which can act over relatively long time periods, on the order of decades (e.g., sea level rise, changes in recharge), or short time periods, such as days (storm surge overwash). This study evaluates the response of the freshwater lens on a small low-lying island to various stressors. To account for the varying temporal and spatial scales of the stressors, two different density-dependent flow and solute transport codes are used: SEAWAT (saturated) and HydroGeoSphere (unsaturated/saturated). The study site is Andros Island in the Bahamas, which is characteristic of other low-lying carbonate islands in the Caribbean and Pacific regions. In addition to projected sea level rise and reduced recharge under future climate change, Andros Island experienced a storm surge overwash event during Hurricane Francis in 2004, which contaminated the main wellfield. Simulations of reduced recharge result in a greater loss of freshwater lens volume (up to 19%), while sea level rise contributes a lower volume loss (up to 5%) due to the flux-controlled conceptualization of Andros Island, which limits the impact of sea level rise. Reduced recharge and sea level rise were simulated as incremental instantaneous shifts. The lens responds relatively quickly to these stressors, within 0.5 to 3 years, with response time increasing as the magnitude of the stressor increases. Simulations of the storm surge overwash indicate that the freshwater lens recovers over time; however, prompt remedial action can restore the lens to potable concentrations up to 1 month sooner.

  7. Studies of continuum states in 16 Ne using three-body correlation techniques

    NASA Astrophysics Data System (ADS)

    Marganiec, J.; Wamers, F.; Aksouh, F.; Aksyutina, Yu.; Álvarez-Pol, H.; Aumann, T.; Beceiro-Novo, S.; Boretzky, K.; Borge, M. J. G.; Chartier, M.; Chatillon, A.; Chulkov, L. V.; Cortina-Gil, D.; Emling, H.; Ershova, O.; Fraile, L. M.; Fynbo, H. O. U.; Galaviz, D.; Geissel, H.; Heil, M.; Hoffmann, D. H. H.; Hoffmann, J.; Johansson, H. T.; Jonson, B.; Karagiannis, C.; Kiselev, O. A.; Kratz, J. V.; Kulessa, R.; Kurz, N.; Langer, C.; Lantz, M.; Le Bleis, T.; Lemmon, R.; Litvinov, Yu. A.; Mahata, K.; Müntz, C.; Nilsson, T.; Nociforo, C.; Nyman, G.; Ott, W.; Panin, V.; Paschalis, S.; Perea, A.; Plag, R.; Reifarth, R.; Richter, A.; Rodriguez-Tajes, C.; Rossi, D.; Riisager, K.; Savran, D.; Schrieder, G.; Simon, H.; Stroth, J.; Sümmerer, K.; Tengblad, O.; Weick, H.; Wiescher, M.; Wimmer, C.; Zhukov, M. V.

    2015-01-01

    Two-proton decay of the unbound nucleus 16Ne , produced in one-neutron knockout from a 500 MeV/u 17Ne beam, has been studied at GSI. The ground state, at a resonance energy 1.388(15) MeV, ( MeV) above the 14O +p+p threshold, and two narrow resonances at MeV and 7.57(6) MeV have been investigated. A comparison of the energy difference between the first excited 2+ state and the 0+ ground state in 16Ne with its mirror nucleus 16C reveals a small Thomas-Ehrman shift (TES) of keV. A trend of the TES for the T = 2 quintet is obtained by completing the known data with a prediction for 16F obtained from an IMME analysis. The decay mechanisms of the observed three resonances were revealed from an analysis of the energy and angular correlations of the 14O +p+p decay products. The ground state decay can be considered as a genuine three-body (democratic) mode and the excited states decay sequentially via states in the intermediate nucleus 15F , the 3.22 MeV state predominantly via the 15F ground-state resonance, while the 7.57 MeV state decays via the 5/2+ resonance in 15F at 2.8 MeV above the 14O +p+p threshold. Further, from an analysis of angular correlations, the spin-parity of the 7.57 MeV state has been determined as and assigned as the third 2+ state in 16Ne based on a comparison with 16C.

  8. MEASURING BLACK HOLE SPIN VIA THE X-RAY CONTINUUM-FITTING METHOD: BEYOND THE THERMAL DOMINANT STATE

    SciTech Connect

    Steiner, James F.; McClintock, Jeffrey E.; Narayan, Ramesh; Gou Lijun; Remillard, Ronald A.

    2009-08-20

    All prior work on measuring the spins of stellar-mass black holes (BHs) via the X-ray continuum-fitting (CF) method has relied on the use of weakly Comptonized spectra obtained in the thermal dominant (TD) state. Using a self-consistent Comptonization model, we show that one can analyze spectra that exhibit strong power-law components and obtain values of the inner disk radius, and hence spin, that are consistent with those obtained in the TD state. Specifically, we analyze many RXTE spectra of two BH transients, H1743-322 and XTE J1550-564, and we demonstrate that the radius of the inner edge of the accretion disk remains constant to within a few percent as the strength of the Comptonized component increases by an order of magnitude, i.e., as the fraction of the thermal seed photons that are scattered approaches 25%. We conclude that the CF method can be applied to a much wider body of data than previously thought possible, and to sources that have never been observed to enter the TD state (e.g., Cyg X-1)

  9. Photoluminescence of a quantum dot hybridized with a continuum of extended states.

    PubMed

    León Hilario, L M; Aligia, A A

    2009-10-01

    We calculate the intensity of photon emission from a trion in a single quantum dot, as a function of energy and gate voltage, using the impurity Anderson model and variational wave functions. Assuming a flat density of conduction states and constant hybridization energy, the results agree with the main features observed in recent experiments: nonmonotonic dependence of the energy on gate voltage, non-Lorentzian line shapes, and a linewidth that increases near the regions of instability of the single electron final state to occupations zero or two. PMID:19905656

  10. The Teacher Development Continuum in the United States and China: Summary of a Workshop

    ERIC Educational Resources Information Center

    Ferreras, Ana; Olson, Steve

    2010-01-01

    In 1999, Liping Ma published her book "Knowing and Teaching Elementary Mathematics: Teachers' Understanding of Fundamental Mathematics in the United States and China," which probed the kinds of knowledge that elementary school teachers need to convey mathematical concepts and procedures effectively to their students. Later that year, Roger Howe, a…

  11. Coherent-state path integrals in the continuum: The SU(2) case

    NASA Astrophysics Data System (ADS)

    Kordas, G.; Kalantzis, D.; Karanikas, A. I.

    2016-09-01

    We define the time-continuous spin coherent-state path integral in a way that is free from inconsistencies. The proposed definition is used to reproduce known exact results. Such a formalism opens new possibilities for applying approximations with improved accuracy and can be proven useful in a great variety of problems where spin Hamiltonians are used.

  12. A quantitative evaluation method of flood risks in low-lying areas associated with increase of heavy rainfall in Japan

    NASA Astrophysics Data System (ADS)

    Minakawa, H.; Masumoto, T.

    2012-12-01

    An increase in flood risk, especially in low-lying areas, is predicted as a consequence of global climate change or other causes. Immediate measures such as strengthening of drainage capacity are needed to minimize the damage caused by more-frequent flooding. Typically, drainage pump capacities of in paddy areas are planned by using a result of drainage analysis with design rainfall (e.g. 3-day rainfall amount with a 10-year return period). However, the result depends on a hyetograph of input rainfall even if a total amount of rainfall is equal, and the flood risk may be different with rainfall patterns. Therefore, it is important to assume various patterns of heavy rainfall for flood risk assessment. On the other hand, a rainfall synthesis simulation is useful to generate many patterns of rainfall data for flood studies. We previously proposed a rainfall simulation method called diurnal rainfall pattern generator which can generate short-time step rainfall and internal pattern of them. This study discusses a quantitative evaluation method for detecting a relationship between flood damage risk and heavy rainfall scale by using the diurnal rainfall pattern generator. In addition, we also approached an estimation of flood damage which focused on rice yield. Our study area was in the Kaga three-lagoon basin in Ishikawa Prefecture, Japan. There are two lagoons in the study area, and the low-lying paddy areas extend over about 4,000 ha in the lower reaches of the basin. First, we developed a drainage analysis model that incorporates kinematic and diffusive runoff models for calculating water level on channels and paddies. Next, the heavy rainfall data for drainage analysis were generated. Here, the 3-day rainfalls amounts with 9 kinds of different return periods (2-, 3-, 5-, 8-, 10-, 15-, 50-, 100-, and 200-year) were derived, and three hundred hyetograph patterns were generated for each rainfall amount by using the diurnal rainfall pattern generator. Finally, all data

  13. Low-lying dipole response in the stable {sup 40,48}Ca nuclei with the second random-phase approximation

    SciTech Connect

    Gambacurta, D.; Catara, F.

    2011-09-15

    Low-energy dipole excitations are analyzed for the stable isotopes {sup 40}Ca and {sup 48}Ca in the framework of the Skyrme-second random-phase approximation. The corresponding random-phase approximation calculations provide a negligible strength distribution for both nuclei in the energy region from 5 to 10 MeV. The inclusion and the coupling of 2 particle-2 hole configurations in the second random-phase approximation lead to an appreciable dipole response at low energies for the neutron-rich nucleus {sup 48}Ca. The presence of a neutron skin in the nucleus {sup 48}Ca would suggest the interpretation of the low-lying response in terms of a pygmy excitation. The composition of the excitation modes (content of 1 particle-1 hole and 2 particle-2 hole configurations), their transition densities and their collectivity (number and coherence of the different contributions) are analyzed. This analysis indicates that, in general, these excitations cannot be clearly interpreted in terms of oscillations of the neutron skin against the core with the exception of the peak with the largest B(E1) value, which is located at 9.09 MeV. For this peak the neutron transition density dominates and the neutron and proton transition densities oscillate out of phase in the internal part of the nucleus leading to a strong mixing of isoscalar and isovector components. Therefore, this state shows some features usually associated to pygmy resonances.

  14. Superconductivity in Ban+2Ir4nGe12n+4 (n=1,2) with cage structure and softening of low-lying localized mode

    NASA Astrophysics Data System (ADS)

    Guo, Jiangang; Yamaura, Jun-ichi; Lei, Hechang; Matsuishi, Satoru; Qi, Yanpeng; Hosono, Hideo

    2013-10-01

    We report on new superconductors Ban+2Ir4nGe12n+4 (n = 1, 2) with critical temperatures Tc = 6.1 and 3.2 K, respectively, along with their crystal structures, electron transport, and specific heat. The compounds are composed of alternating Ba@Ir8Ge16 and Ba@Ir2Ge16 cages, both of which are larger in the n = 1 sample than in the n = 2 sample. The normal-state heat capacity reveals two low-lying vibration modes associated with guest Ba cations, and both characteristic temperatures in Ba3Ir4Ge16 are smaller than those in Ba4Ir8Ge28. Meanwhile, the density functional theory calculations reveal that the Ge-4p bands dominated the Fermi level in both samples. We propose that the softening of localized phonons due to expansion of the cage strengthens the electron-phonon coupling between Ba cations and Ge anions, leading to the higher Tc in Ba3Ir4Ge16.

  15. Studies of yrast and continuum states in A = 140 - 160 nuclei. Progress report for 1985

    SciTech Connect

    Daly, P.J.

    1986-02-01

    The results of nuclear structure investigations by in-beam ..gamma..-ray spectroscopy following heavy ion reactions are summarized. Detailed information is given for the proton-rich nuclei /sup 151/Tm, /sup 152/Tm and /sup 150/Ho, and for nuh/sub 11/2//sup n/ states in heavy tin isotopes. The first experiments performed with the new Compton-suppressed detector array at ATLAS are outlined.

  16. Bound and continuum states of molecular anions C2H- and C3N-

    NASA Astrophysics Data System (ADS)

    Harrison, Stephen; Tennyson, Jonathan

    2011-02-01

    Recently a number of molecular anions, closed-shell linear carbon chains of the form CnH- and CnN-, have been detected in space. The molecules C2H- and C3N- are investigated by using the R-matrix method to consider electron scattering from the corresponding neutral targets. Initial target calculations are conducted and refined in order to produce target state characteristics similar to the experimental data. A number of different scattering models are tested including static exchange and close-coupling models, and the use of Hartree-Fock or natural orbitals in the close-coupling calculations. The calculations concentrate on bound and resonances states for the anions as well as eigenphase sums, elastic cross-sections and electronic excitation cross-sections for electron collisions with the neutral. It is found that electronic resonances are all too high in energy to be important for anion formation in the interstellar medium. However, C3N-, unlike C2H-, supports a number of very weakly bound excited states, which may well provide the route to electron attachment for this system.

  17. Increasing Risks to China's Coastal Cities with Its Expansion to Low-lying Seaward under Rising Sea level

    NASA Astrophysics Data System (ADS)

    Kang, Jing; Cheng, Xiao

    2014-05-01

    Global sea level rise has certainly accelerated through the 21st and far beyond the previous projections and will continue to rise, while the frequencies and strength of extreme events such like flood and storm will increase due to global warming. Coastal cities where always be with densely population and accumulated social wealth will be under enormous affects. Using Landsat TM/ETM+ satellite images (1990, 2010) to extract urban built-up area, 17 China's developed coastal cities, which account for only 1.2% of total land area but boast 18.3% of urban population and nearly 19.6% of GDP in 2010, are spotted a 550% increase of urban land from 1990 to 2010. Shuttle Radar Topography Mission (SRTM) with 90m resolution data were used to calculate average elevation of extracted urban area. Then we found that these cities are all expanding seaward, occupying the most vulnerable neighborhoods, often in low-lying areas, alongside waterways prone to flooding. 11 cities show a reducing trend of mean elevations with the total average of more than 3 meters. Particularly, Shanghai, Tianjin and Ningbo in Delta area are most serious with the mean urban elevation less than 5 meters in 2010. The rapid expansion to seawards and accumulation of population and social wealth processed in coastal cities will increase the vulnerability and exposure, which will exacerbated the existing risks of rising sea level or extreme events. Referring to Defense Meteorological Satellite Program (DMSP/OLS) city-lights data and SRTM data, we built the Urban Vulnerability Index (UVI) to do semi-quantitative assessment on vulnerabilities of coastal cities. The UVI case study in GuangZhou showed the most vulnerability region concentrated at the low-lying south area where is with the much higher relative South Sea level than other sea area of China. With relative sea level rise of 1-1.5 m by 2100 and increased frequency of extreme sea level due to cyclone propagation, and weak urban drain-off system, Chinese

  18. Studies of yrast and continuum states in A = 140 - 160 nuclei. Progress report for 1984

    SciTech Connect

    Daly, P.J.

    1985-02-01

    Proton-rich nuclei in the mass region around A = 150 have been studied by in-beam ..gamma..-ray spectroscopy using /sup 58/Ni and /sup 60/Ni beams from the Argonne Superconducting Linac. New structural information was obtained for the N = 81 nuclei /sup 146/Tb, /sup 147/Dy, /sup 148/Ho, /sup 149/Er, /sup 150/Tm and /sup 151/Yb, for the N = 82 nuclei /sup 150/Er and /sup 151/Tm, and for the N = 83 nuclei /sup 150/Ho and /sup 152/Tm. Collaborative studies of feeding patterns and feeding times of yrast states in A approx. 150 nuclei were also completed. Publications and talks are listed.

  19. A Ground State Method for Continuum Systems Using Random Walks in the Space of Slater Determinants.^

    NASA Astrophysics Data System (ADS)

    Zhang, Shiwei; Krakauer, Henry

    2001-03-01

    We study a ground state quantum Monte Carlo method for electronic systems. The method is based on the constrained path Monte Carlo approach(S. Zhang, J. Carlson, and J. E. Gubernatis, Phys. Rev. B 55), 7464 (1997). developed for lattice models of correlated electrons. It works in second-quantized form and uses random walks involving full Slater determinants rather than individual real-space configurations. The method allows easy calculation of expectation values and also makes it straightforward to import standard techniques (e.g., pseudopotentials) used in density functional and quantum chemistry calculations. In general, Slater determinants will acquire overall complex phases, due to the Hubbard-Stratonovich transformation of the two-body potential. In order to control the sign decay, an approximation is developed for the propagation of complex Slater determinants by random walks. We test the method in a homogeneous 3-D electron gas (jellium) using a planewave basis. ^ Supported by NSF, ONR and Research Corporation.

  20. Intrauterine balloon tamponade as management of postpartum haemorrhage and prevention of haemorrhage related to low-lying placenta.

    PubMed

    Patacchiola, F; D'Alfonso, A; Di Fonso, A; Di Febbo, G; Kaliakoudas, D; Carta, G

    2012-01-01

    The aim of the present study was to evaluate the effectiveness of Bakri balloon in preventing and treating postpartum haemorrhage (PPH). Intrauterine Bakri balloon was used in a total of 16 patients with two different purposes: prophylactic placement of the balloon after cesarean section (CS) in six patients with low-lying placenta and therapeutic placement in ten patients with persistent bleeding from uterine atony, after spontaneous delivery, and administration of uterotonics. Intrauterine Bakri balloon was a successful approach in controlling and preventing PPH in all 16 patients. The median nadir hematocrit was 26.6% in six patients who underwent CS and 25.6% in ten patients with persistent bleeding after spontaneous delivery. The intrauterine balloon was in place for a duration of 24 hours. The median balloon infusion volume was 345 ml (range 250-455). No complications were reported. Bakri balloon tamponade was a useful measure in treating PPH unresponsive to pharmacological therapy in patients who delivered vaginally. Moreover, it was able to prevent persistent bleeding in patients who underwent CS for central placenta previa. PMID:23444752

  1. Saltwater contamination in the managed low-lying farmland of the Venice coast, Italy: An assessment of vulnerability.

    PubMed

    Da Lio, Cristina; Carol, Eleonora; Kruse, Eduardo; Teatini, Pietro; Tosi, Luigi

    2015-11-15

    The original morphology and hydrogeology of many low-lying coastlands worldwide have been significantly modified over the last century through river diversion, embankment built-up, and large-scale land reclamation projects. This led to a progressive shifting of the groundwater-surficial water exchanges from naturally to anthropogenically driven. In this human-influenced hydrologic landscape, the saltwater contamination usually jeopardizes the soil productivity. In the coastland south of Venice (Italy), several well log measurements, chemical and isotope analyses have been performed over the last decade to characterize the occurrence of the salt contamination. The processing of this huge dataset highlights a permanent variously-shaped saline contamination up to 20km inland, with different conditions in relation with the various geomorphological features of the area. The results point out the important role of the land reclamation in shaping the present-day salt contamination and reveal the contribution of precipitation, river discharge, lagoon and sea water to the shallow groundwater in the various coastal sectors. Moreover, an original vulnerability map to salt contamination in relation to the farmland productivity has been developed taking into account the electrical conductivity of the upper aquifer in the worst condition, the ground elevation, and the distance from salt and fresh surface water sources. Finally, the study allows highlighting the limit of traditional investigations in monitoring saltwater contamination at the regional scale in managed Holocene coastal environments. Possible improvements are outlined. PMID:26172603

  2. Operational flood control of a low-lying delta system using large time step Model Predictive Control

    NASA Astrophysics Data System (ADS)

    Tian, Xin; van Overloop, Peter-Jules; Negenborn, Rudy R.; van de Giesen, Nick

    2015-01-01

    The safety of low-lying deltas is threatened not only by riverine flooding but by storm-induced coastal flooding as well. For the purpose of flood control, these deltas are mostly protected in a man-made environment, where dikes, dams and other adjustable infrastructures, such as gates, barriers and pumps are widely constructed. Instead of always reinforcing and heightening these structures, it is worth considering making the most of the existing infrastructure to reduce the damage and manage the delta in an operational and overall way. In this study, an advanced real-time control approach, Model Predictive Control, is proposed to operate these structures in the Dutch delta system (the Rhine-Meuse delta). The application covers non-linearity in the dynamic behavior of the water system and the structures. To deal with the non-linearity, a linearization scheme is applied which directly uses the gate height instead of the structure flow as the control variable. Given the fact that MPC needs to compute control actions in real-time, we address issues regarding computational time. A new large time step scheme is proposed in order to save computation time, in which different control variables can have different control time steps. Simulation experiments demonstrate that Model Predictive Control with the large time step setting is able to control a delta system better and much more efficiently than the conventional operational schemes.

  3. Continuum {gamma} rays feeding normal and superdeformed states in Gd nuclei

    SciTech Connect

    Zhu, L.H.; Cinausero, M.; de Angelis, G.; De Poli, M.; Gadea, A.; Napoli, D.R.; Bazzacco, D.; Lunardi, S.; Viesti, G.; Petrache, C.M.; Rossi Alvarez, C.

    1997-03-01

    The feeding mechanism of the superdeformed bands in {sup 147}Gd and {sup 148}Gd has been studied via the {sup 124}Sn + {sup 29}Si reaction at a beam energy of 157 MeV. Using the BGO inner ball of the GASP array, high-energy {gamma} rays have been detected in coincidence with discrete transitions deexciting normal-deformed (ND) and superdeformed (SD) states in the final product nuclei. The slope of the measured high-energy {gamma}-ray spectra depends strongly on the number of emitted neutrons and is somewhat lower for spectra in coincidence with SD bands than for those in coincidence with ND structures. Both observations are qualitatively reproduced by statistical model Monte Carlo calculations, which point out the importance of angular momentum effects in the emission of energetic {gamma} rays. The present data exclude the enhanced population of SD bands when fed through high-energy E1 transitions. {copyright} {ital 1997} {ital The American Physical Society}

  4. Lifetime measurements of 17C excited states and three-body and continuum effects

    SciTech Connect

    Smalley, D.; Iwasaki, H.; Navratil, P.; Roth, R.; Langhammer, J.; Bader, V. M.; Bazin, D.; Barryman, J. S.; Campbell, C. M.; Dohet-Eraly, J.; Fallon, P.; Gade, A.; Langer, C.; Lemasson, A.; Macchiavelli, A. O.; Morse, C.; Parker, J.; Quaglioni, S.; Recchia, F.; Stroberg, S. R.; Wiesshaar, D.; Whitmore, K.; Wimmer, K.; Brown, B. A.

    2015-12-18

    We studied transition rates for the lowest 1/2+ and 5/2+ excited states of 17C through lifetime measurements with the GRETINA array using the recoil-distance method. The present measurements provide a model-independent determination of transition strengths giving the values of B(M1;1/2+ → 3/2+g.s.) = 1.04+0.03–0.12 × 10–2μ2N and B(M1;5/2+ → 3/2+g.s.) = 7.12+1.27–0.96 × 10–2μ2N. The quenched M1 transition strength for the 1/2+ → 3/2+g.s. transition, with respect to the 5/2+ → 3/2+g.s. transition, has been confirmed with greater precision. Furthermore, the current data are compared to importance-truncated no-core shell model calculations addressing effects due to continuum and three-body forces.

  5. Continuum Nanofluidics.

    PubMed

    Hansen, Jesper S; Dyre, Jeppe C; Daivis, Peter; Todd, Billy D; Bruus, Henrik

    2015-12-15

    This paper introduces the fundamental continuum theory governing momentum transport in isotropic nanofluidic systems. The theory is an extension of the classical Navier-Stokes equation, and includes coupling between translational and rotational degrees of freedom as well as nonlocal response functions that incorporate spatial correlations. The continuum theory is compared with molecular dynamics simulation data for both relaxation processes and fluid flows, showing excellent agreement on the nanometer length scale. We also present practical tools to estimate when the extended theory should be used. It is shown that in the wall-fluid region the fluid molecules align with the wall, and in this region the isotropic model may fail and a full anisotropic description is necessary. PMID:26457405

  6. Excitation of the low lying vibrational levels of H2O by O(3P) as measured on Spacelab 2

    NASA Astrophysics Data System (ADS)

    Meyerott, R. E.; Swenson, G. R.; Schweitzer, E. L.; Koch, D. G.

    1994-09-01

    The data from the infrared telescope (IRT), which was flown on space shuttle Challenger Spacelab 2 mission (July 1985), were originally reported by Koch et al. (1987) as originating from near orbital emissions, primarily H2O. In this study, analysis of this data was extended to determine the collisional cross sections for the excitation of the low lying vibrational levels of H2O, present in the orbiter cloud, by atmospheric O(3P). The evaluation of the contribution to the measured signal from solar excitation and ram O excitation of outgassing H2O permits the determination of the H2O column density and the excitation cross section of the (101) level at an O(3P) velocity of approximately 7.75 km/s. Contributions to the radiation in the 1.7-3.0 micron band by transitions from the (100), (001), and multiquantum excited levels are discussed. The findings of the study are (1) the IRT data for the 4.5-9.5 micron and the nighttime data for the 1.7-3.0 micron sensors are consistent with being explained by collision excitation of H2O by O(3P), (2) diurnal variations of 4.5-9.5 micron intensities follow the model predicted O density for a full orbit, (3) daytime increases in the H2O cloud density were not evident, (4) the cross sections for the collisional excitation process are derived and compared to values computated by Johnson (1986) and Redmon et al. (1986), (5) theoretical investigation suggests greater than 60% of the radiation from H2O is a result of multiphoton emission resulting from collisional multiquanta excitation, and (6) the large daytime increase in the 1.7-3.0 micron intensity data suggests that O(+) may likely be instrumental in producing excited H2O(+) through charge exchange.

  7. Excitation of the low lying vibrational levels of H2O by O(3P) as measured on Spacelab 2

    NASA Technical Reports Server (NTRS)

    Meyerott, R. E.; Swenson, G. R.; Schweitzer, E. L.; Koch, D. G.

    1994-01-01

    The data from the infrared telescope (IRT), which was flown on space shuttle Challenger Spacelab 2 mission (July 1985), were originally reported by Koch et al. (1987) as originating from near orbital emissions, primarily H2O. In this study, analysis of this data was extended to determine the collisional cross sections for the excitation of the low lying vibrational levels of H2O, present in the orbiter cloud, by atmospheric O(3P). The evaluation of the contribution to the measured signal from solar excitation and ram O excitation of outgassing H2O permits the determination of the H2O column density and the excitation cross section of the (101) level at an O(3P) velocity of approximately 7.75 km/s. Contributions to the radiation in the 1.7-3.0 micron band by transitions from the (100), (001), and multiquantum excited levels are discussed. The findings of the study are (1) the IRT data for the 4.5-9.5 micron and the nighttime data for the 1.7-3.0 micron sensors are consistent with being explained by collision excitation of H2O by O(3P), (2) diurnal variations of 4.5-9.5 micron intensities follow the model predicted O density for a full orbit, (3) daytime increases in the H2O cloud density were not evident, (4) the cross sections for the collisional excitation process are derived and compared to values computated by Johnson (1986) and Redmon et al. (1986), (5) theoretical investigation suggests greater than 60% of the radiation from H2O is a result of multiphoton emission resulting from collisional multiquanta excitation, and (6) the large daytime increase in the 1.7-3.0 micron intensity data suggests that O(+) may likely be instrumental in producing excited H2O(+) through charge exchange.

  8. First-principles Calculation of Excited State Spectra in QCD

    SciTech Connect

    Jozef Dudek,Robert Edwards,Michael Peardon,David Richards,Christopher Thomas

    2011-05-01

    Recent progress at understanding the excited state spectra of mesons and baryons is described. I begin by outlining the application of the variational method to compute the spectrum of QCD, and then present results for the excited meson spectrum, with continuum quantum numbers of the states clearly delineated. I emphasise the need to extend the calculation to encompass multi-hadron contributions, and describe a recent calculation of the I=2 pion-pion energy-dependent phase shifts as a precursor to the study of channels with resonant behavior. I conclude with recent results for the low lying baryon spectrum, and the prospects for future calculations.

  9. First-principles Calculation of Excited State Spectra in QCD

    SciTech Connect

    Dudek, Jozef J.; Edwards, Robert G.; Richards, David G.; Thomas, Christopher E.; Peardon, Michael J.

    2011-05-24

    Recent progress at understanding the excited state spectra of mesons and baryons is described. I begin by outlining the application of the variational method to compute the spectrum of QCD, and then present results for the excited meson spectrum, with continuum quantum numbers of the states clearly delineated. I emphasise the need to extend the calculation to encompass multi-hadron contributions, and describe a recent calculation of the I = 2{pi}{pi} energy-dependent phase shifts as a precursor to the study of channels with resonant behavior. I conclude with recent results for the low lying baryon spectrum, and the prospects for future calculations.

  10. Coastline evolution of Portuguese low-lying sandy coast in the last 50 years: an integrated approach

    NASA Astrophysics Data System (ADS)

    Ponte Lira, Cristina; Nobre Silva, Ana; Taborda, Rui; Freire de Andrade, Cesar

    2016-06-01

    Regional/national-scale information on coastline rates of change and trends is extremely valuable, but these studies are scarce. A widely accepted standardized methodology for analysing long-term coastline change has been difficult to achieve, but it is essential to conduct an integrated and holistic approach to coastline evolution and hence support coastal management actions. Additionally, databases providing knowledge on coastline evolution are of key importance to support both coastal management experts and users.The main objective of this work is to present the first systematic, national-scale and consistent long-term coastline evolution data of Portuguese mainland low-lying sandy coasts.The methodology used quantifies coastline evolution using a unique and robust coastline indicator (the foredune toe), which is independent of short-term changes.The dataset presented comprises (1) two polyline sets, mapping the 1958 and 2010 sandy beach-dune system coastline, both optimized for working at 1 : 50 000 scale or smaller; (2) one polyline set representing long-term change rates between 1958 and 2010, each estimated at 250 m; and (3) a table with minimum, maximum and mean of evolution rates for sandy beach-dune system coastline. All science data produced here are openly accessible at https://doi.pangaea.de/10.1594/PANGAEA.859136 and can be used in other studies.Results show beach erosion as the dominant trend, with a mean change rate of -0.24 ± 0.01 m year-1 for all mainland Portuguese beach-dune systems. Although erosion is dominant, this evolution is variable in signal and magnitude in different coastal sediment cells and also within each cell. The most relevant beach erosion issues were found in the coastal stretches of Espinho-Torreira and Costa Nova-Praia de Mira, Cova da Gala-Leirosa, and Cova do Vapor-Costa da Caparica. The coastal segments Minho River-Nazaré and Costa da Caparica

  11. A Study of the Density of Unfilled States in Yttrium Barium Copper Oxide by means of Soft X-ray Continuum Isochromats

    NASA Astrophysics Data System (ADS)

    Rajaram, Ramya; Liefeld, Robert

    2002-10-01

    The New Mexico State University two-crystal X-ray spectrometer is designed for spectroscopy in the soft X-ray region. It has a demountable ultra-high vacuum X-ray tube and is equipped with Potassium Acid Phthalate (KAP) crystals and a flowing gas proportional counter. The KAP crystals provide a unique and sensitive spectral window at a photon energy of 530 eV. The high signal to background available makes it possible to record continuum limit spectra as continuum isochromats. We intend to obtain continuum isochromats at 530 eV from Yttrium Barium Copper Oxide, a high temperature superconductor. Such spectra are convolutions of the energy spectrum of the incident electrons in the target with the product of the density of unfilled states and a matrix element for the transition. The spectrum of initially mono-energetic electrons in the target can be derived from equivalent photoemission experiments and used to obtain a representation of the density of unfilled states above the Fermi level of the target material from the isochromat spectra.

  12. Numerical Study of Rarefied Hypersonic Flow Interacting with a Continuum Jet. Degree awarded by Pennsylvania State Univ., Aug. 1999

    NASA Technical Reports Server (NTRS)

    Glass, Christopher E.

    2000-01-01

    An uncoupled Computational Fluid Dynamics-Direct Simulation Monte Carlo (CFD-DSMC) technique is developed and applied to provide solutions for continuum jets interacting with rarefied external flows. The technique is based on a correlation of the appropriate Bird breakdown parameter for a transitional-rarefied condition that defines a surface within which the continuum solution is unaffected by the external flow-jet interaction. The method is applied to two problems to assess and demonstrate its validity; one of a jet interaction in the transitional-rarefied flow regime and the other in the moderately rarefied regime. Results show that the appropriate Bird breakdown surface for uncoupling the continuum and non-continuum solutions is a function of a non-dimensional parameter relating the momentum flux and collisionality between the two interacting flows. The correlation is exploited for the simulation of a jet interaction modeled for an experimental condition in the transitional-rarefied flow regime and the validity of the correlation is demonstrated. The uncoupled technique is also applied to an aerobraking flight condition for the Mars Global Surveyor spacecraft with attitude control system jet interaction. Aerodynamic yawing moment coefficients for cases without and with jet interaction at various angles-of-attack were predicted, and results from the present method compare well with values published previously. The flow field and surface properties are analyzed in some detail to describe the mechanism by which the jet interaction affects the aerodynamics.

  13. An Approach to Assessing Flood Risk in Low-lying Paddy Areas of Japan considering Economic Damage on Rice

    NASA Astrophysics Data System (ADS)

    Minakawa, H.; Masumoto, T.

    2013-12-01

    constructed in a rice paddy plot, which consisted of two zones, one in which the rice was cultivated as usual with normal water levels, and a flood zone, which was used for submerging rice plants. The flood zone, which was designed to reproduce actual flood disaster conditions in paddy fields, can be filled with water to a depth of 0.3, 0.6 or 0.9 m above ground level, and is divided into two plots, a clean water part and a turbid water part. Thus, the experimental conditions can vary according to 1) the development stage of rice, 2) complete or incomplete submersion, 3) clean or turbid water, and 4) duration of submergence. Finally, the reduction scales were formulated by using the resultant data and it was found that rice is most sensitive to damage during the development stage. Flood risk was evaluated by using calculated water level on each paddy. Here, the averaged duration of inundation to a depth of more than 0.3 m was used as the criteria for flood occurrence. The results indicated that the duration increased with larger heavy rainfall amounts. Furthermore, the damage to rice was predicted to increase especially in low-lying paddy fields. Mitigation measures, such as revising drainage planning and/or changing design standards for the capacity of drainage pumps may be necessary in the future.

  14. Virtual-state character of the 9Be1 /2+ state in the 9Be(γ ,n )8Be reaction

    NASA Astrophysics Data System (ADS)

    Odsuren, Myagmarjav; Kikuchi, Yuma; Myo, Takayuki; Aikawa, Masayuki; Katō, Kiyoshi

    2015-07-01

    We study the character of the first excited 1 /2+ state of 9Be, which is observed as a low-lying sharp peak in the cross section of 9Be(γ ,n ) 2 4He just above the 8Be+n threshold. Using the α +α +n three-body model, we describe the ground and excited unbound states of 9Be above the α +α +n threshold. Applying the complex scaling method to the three-body model, we find no 1 /2+ resonant solutions with the scaling angle of θ ≤15∘ , while the low-lying peak in the photodisintegration cross section is reproduced in the present calculation. It is found that the 8Be+n continuum states dominate the low-lying peak in the cross section. Furthermore, using the analytical continuation of the coupling constant of the three-body interaction for the α +α +n system, we discuss the virtual-state character of the 1 /2+ state.

  15. Unified ab initio approach to bound and unbound states: No-core shell model with continuum and its application to 7He

    DOE PAGESBeta

    Baroni, Simone; Navratil, Petr; Quaglioni, Sofia

    2013-03-26

    In this study, we introduce a unified approach to nuclear bound and continuum states based on the coupling of the no-core shell model (NCSM), a bound-state technique, with the no-core shell model/resonating group method (NCSM/RGM), a nuclear scattering technique. This new ab initio method, no-core shell model with continuum (NCSMC), leads to convergence properties superior to either NCSM or NCSM/RGM while providing a balanced approach to different classes of states. In the NCSMC, the ansatz for the many-nucleon wave function includes (i) a square-integrable A-nucleon component expanded in a complete harmonic oscillator basis and (ii) a binary-cluster component with asymptoticmore » boundary conditions that can properly describe weakly bound states, resonances, and scattering. The Schrödinger equation is transformed into a system of coupled-channel integral-differential equations that we solve using a modified microscopic R-matrix formalism within a Lagrange mesh basis. We demonstrate the usefulness of the approach by investigating the unbound 7He nucleus.« less

  16. Influence of higher-order dispersion coefficients on near-threshold bound and continuum states: Application to {sup 88}Sr{sub 2}

    SciTech Connect

    Kaiser, Alexander; Mueller, Tim-Oliver; Friedrich, Harald

    2011-12-07

    We give a simple description of quantum states near the dissociation threshold of deep interatomic potentials. The influence of the potential tail is separated from effects due to the interaction at short distances. We present a general formalism which is valid for weakly bound and low-energy continuum states, both for vanishing and non-vanishing angular momentum. Its applicability is demonstrated for the example of the electronic ground state of the strontium dimer {sup 88}Sr{sub 2}. With an appropriate choice of the potential tail that includes higher-order dispersion coefficients, all short-range effects are incorporated via the threshold quantum number v{sub D} and one further parameter accounting for residual short-range effects.

  17. The Prevalence and Role of Low Lying Peroneus Brevis Muscle Belly in Patients with Peroneal Tendon Pathologies: A Potential Source for Tendon Subluxation

    PubMed Central

    Mirmiran, Roya; Squire, Chad; Wassell, Daniel

    2015-01-01

    A low lying peroneus brevis muscle belly is a rare anomaly. There are few published studies that support presence of this anomaly as an etiology for peroneal tendon tear. However, the association between a low lying peroneus muscle belly (LLMB) and tendon subluxation is not well explored. In this retrospective study, the magnetic resonance imaging (MRI) and intraoperative findings of 50 consecutive patients undergoing a primary peroneal tendon surgery, in a five year period, were assessed. The sensitivity and specificity of MRI, in comparison to intraoperative findings for identifying peroneal tendon disease was investigated. Presence of associated peroneal tendon pathologies in patients with and without LLMB was compared. Sensitivity of MRI was high in identifying peroneal tenosynovitis (81.58%) and tear (85.71%). Although the sensitivity of MRI for detecting a LLMB (3.23%) and tendon subluxation (10.00%) was low, MRI had high specificity at 94.74% and 100%, respectively. Intraoperatively, LLMB was seen in 62.00% of patients with chronic lateral ankle pain and was associated with 64.52% cases of tenosynovitis, 29.03% cases of tendon subluxation, and 80.65% cases of peroneus brevis tendon tear. While presence of a LLMB did not show any statistically significant association with peroneus brevis tendon subluxation, among the 10 patients with intraoperatively observed tendon subluxation, 9 had a concomitant LLMB. More studies with a larger patient population are needed to better study the role of a low lying muscle belly as a mass occupying lesion resulting in peroneal tendon subluxation. PMID:25998478

  18. 3He (α , γ)7Be and 3H (α , γ)7Li astrophysical S factors from the no-core shell model with continuum

    NASA Astrophysics Data System (ADS)

    Dohet-Eraly, Jérémy; Navrátil, Petr; Quaglioni, Sofia; Horiuchi, Wataru; Hupin, Guillaume; Raimondi, Francesco

    2016-06-01

    The 3He(α , γ)7Be and 3H(α , γ)7Li astrophysical S factors are calculated within the no-core shell model with continuum using a renormalized chiral nucleon-nucleon interaction. The 3He(α , γ)7Be astrophysical S factors agree reasonably well with the experimental data while the 3H(α , γ)7Li ones are overestimated. The seven-nucleon bound and resonance states and the α + 3He/3H elastic scattering are also studied and compared with experiment. The low-lying resonance properties are rather well reproduced by our approach. At low energies, the s-wave phase shift, which is non-resonant, is overestimated.

  19. Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model.

    PubMed

    Zheng, Zilong; Brédas, Jean-Luc; Coropceanu, Veaceslav

    2016-07-01

    Density functional theory (DFT) approaches based on range-separated hybrid functionals are currently methods of choice for the description of the charge-transfer (CT) states in organic donor/acceptor solar cells. However, these calculations are usually performed on small-size donor/acceptor complexes and as result do not account for electronic polarization effects. Here, using a pentacene/C60 complex as a model system, we discuss the ability of long-range corrected (LCR) hybrid functionals in combination with the polarizable continuum model (PCM) to determine the impact of the solid-state environment on the CT states. The CT energies are found to be insensitive to the interactions with the dielectric medium when a conventional time-dependent DFT/PCM (TDDFT/PCM) approach is used. However, a decrease in the energy of the CT state in the framework of LRC functionals can be obtained by using a smaller range-separated parameter when going from an isolated donor/acceptor complex to the solid-state case. PMID:27338105

  20. Study of dispersion forces with quantum Monte Carlo: toward a continuum model for solvation.

    PubMed

    Amovilli, Claudio; Floris, Franca Maria

    2015-05-28

    We present a general method to compute dispersion interaction energy that, starting from London's interpretation, is based on the measure of the electronic electric field fluctuations, evaluated on electronic sampled configurations generated by quantum Monte Carlo. A damped electric field was considered in order to avoid divergence in the variance. Dispersion atom-atom C6 van der Waals coefficients were computed by coupling electric field fluctuations with static dipole polarizabilities. The dipole polarizability was evaluated at the diffusion Monte Carlo level by studying the response of the system to a constant external electric field. We extended the method to the calculation of the dispersion contribution to the free energy of solvation in the framework of the polarizable continuum model. We performed test calculations on pairs of some atomic systems. We considered He in ground and low lying excited states and Ne in the ground state and obtained a good agreement with literature data. We also made calculations on He, Ne, and F(-) in water as the solvent. Resulting dispersion contribution to the free energy of solvation shows the reliability of the method illustrated here. PMID:25535856

  1. Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model

    NASA Astrophysics Data System (ADS)

    Liu, Jie; Liang, WanZhen

    2013-01-01

    This work extends our previous works [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011), 10.1063/1.3605504; J. Liu and W. Z. Liang, J. Chem. Phys. 135, 184111 (2011)], 10.1063/1.3659312 on analytical excited-state Hessian within the framework of time-dependent density functional theory (TDDFT) to couple with a conductor-like polarizable continuum model (CPCM). The formalism, implementation, and application of analytical first and second energy derivatives of TDDFT/CPCM excited state with respect to the nuclear and electric perturbations are presented. Their performances are demonstrated by the calculations of excitation energies, excited-state geometries, and harmonic vibrational frequencies for a number of benchmark systems. The calculated results are in good agreement with the corresponding experimental data or other theoretical calculations, indicating the reliability of the current computer implementation of the developed algorithms. Then we made some preliminary applications to calculate the resonant Raman spectrum of 4-hydroxybenzylidene-2,3-dimethyl-imidazolinone in ethanol solution and the infrared spectra of ground and excited states of 9-fluorenone in methanol solution.

  2. Population transfer through the continuum

    SciTech Connect

    Nakajima, T.; Elk, M.; Zhang, J.; Lambropoulos, P. Foundation of Research and Technology Hellas, Institute of Electronic Structure and Laser and Department of Physics, University of Crete, P.O. Box 1527, Heraklion 711 10, Crete Department of Physics, University of Southern California, Los Angeles, California 90089-0484 )

    1994-08-01

    We show that complete population transfer is not in general possible through continuum intermediate states. We present a formal theoretical argument and supporting numerical results. In addition, the behavior of the system is compared with the well-known [Lambda] system.

  3. Parameter identification in continuum models

    NASA Technical Reports Server (NTRS)

    Banks, H. T.; Crowley, J. M.

    1983-01-01

    Approximation techniques for use in numerical schemes for estimating spatially varying coefficients in continuum models such as those for Euler-Bernoulli beams are discussed. The techniques are based on quintic spline state approximations and cubic spline parameter approximations. Both theoretical and numerical results are presented.

  4. Quasi-bound states and continuum absorption background of polar Al{sub 0.5}Ga{sub 0.5}N/GaN quantum dots

    SciTech Connect

    Elmaghraoui, D. Triki, M.; Jaziri, S.; Leroux, M.; Brault, J.

    2014-07-07

    A theoretical interpretation of the photoluminescence excitation spectra of self-organized polar GaN/(Al,Ga)N quantum dots is presented. A numerical method assuming a realistic shape of the dots and including the built-in electric field effects is developed to calculate their energy structure and hence their optical absorption. The electron and hole spectra show the existence of a set of quasi-bound states that does not originate from the wetting layer and plays a crucial role in the observed absorption spectrum of the GaN/(Al,Ga)N dots. Transitions involving these quasi-bound states and wetting layer states give a sufficient explanation for the observed continuum absorption background. The properties of this absorption band, especially its extension, depend strongly on the dot's size. Our simulation provides a natural explanation of the experimental luminescence excitation spectra of ensembles of dots of different heights. Our theoretical model can be convenient for future optical studies including systems with more complicated potentials.

  5. Resonance and non-resonance effect of continuum states of 6Li on elastic scattering angular distributions

    NASA Astrophysics Data System (ADS)

    Gómez Camacho, A.

    2016-07-01

    CDCC calculations of elastic scattering angular distributions for reactions of the weakly bound projectile 6Li with targets 28Si and 58Ni at energies around the Coulomb barrier are presented. Special emphasis is given to account for the effect of couplings from 6Li resonance states l = 2, J π = 3+, 2+, 1+. Similarly, the effect produced by non-resonant state couplings is studied. The convergent calculations are carried out with global α-target and d-target interactions. The calculated elastic scattering angular distributions are in general in good agreement with the measurements for the systems considered in this work. It is found that the calculations with only resonance states are very similar to that with all couplings (resonance+non-resonance). So, the absence of these states have a strong effect on elastic scattering (non-resonance states calculation). It is shown that the effects increase as the collision energy increases. An interpretation of the strength of the different effects is given in terms of the polarization potentials that emerge from the different couplings.

  6. The Early Childhood and Elementary Education Continuum: Constructing an Understanding of P-3 as State-Level Policy Reform

    ERIC Educational Resources Information Center

    Kauerz, Kristie Anne

    2009-01-01

    State-level policy attention to young children's early learning opportunities burgeons; a sense of urgency exists to identify reform agendas that are both effective and sustainable. "P-3" often is used as the term for the first level of a seamless P-20 system that stretches from early childhood through post-secondary education. While it is…

  7. The Suicide Prevention Continuum

    PubMed Central

    Caldwell, Dawn

    2010-01-01

    The suicide prevention continuum illustrates a practical approach to the complex issue of suicide prevention. The continuum evolved from discussions with two Aboriginal communities in Atlantic Canada about suicide and the different types of interventions available. The continuum offers a framework and reference tool to differentiate between the different stages of suicide risk. It illustrates where the Aboriginal Community Youth Resilience Network (ACYRN) fits into suicide prevention and how it contributes to prevention knowledge, capacity building, and policy development. PMID:20835376

  8. Assessing the impacts of sea-level rise and precipitation change on the surficial aquifer in the low-lying coastal alluvial plains and barrier islands, east-central Florida (USA)

    NASA Astrophysics Data System (ADS)

    Xiao, Han; Wang, Dingbao; Hagen, Scott C.; Medeiros, Stephen C.; Hall, Carlton R.

    2016-07-01

    A three-dimensional variable-density groundwater flow and salinity transport model is implemented using the SEAWAT code to quantify the spatial variation of water-table depth and salinity of the surficial aquifer in Merritt Island and Cape Canaveral Island in east-central Florida (USA) under steady-state 2010 hydrologic and hydrogeologic conditions. The developed model is referred to as the `reference' model and calibrated against field-measured groundwater levels and a map of land use and land cover. Then, five prediction/projection models are developed based on modification of the boundary conditions of the calibrated `reference' model to quantify climate change impacts under various scenarios of sea-level rise and precipitation change projected to 2050. Model results indicate that west Merritt Island will encounter lowland inundation and saltwater intrusion due to its low elevation and flat topography, while climate change impacts on Cape Canaveral Island and east Merritt Island are not significant. The SEAWAT models developed for this study are useful and effective tools for water resources management, land use planning, and climate-change adaptation decision-making in these and other low-lying coastal alluvial plains and barrier island systems.

  9. QCD equation of state at nonzero chemical potential: continuum results with physical quark masses at order μ 2

    NASA Astrophysics Data System (ADS)

    Borsányi, Sz.; Endrődi, G.; Fodor, Z.; Katz, S. D.; Krieg, S.; Ratti, C.; Szabó, K. K.

    2012-08-01

    We determine the equation of state of QCD for nonzero chemical potentials via a Taylor expansion of the pressure. The results are obtained for N f = 2 + 1 flavors of quarks with physical masses, on various lattice spacings. We present results for the pressure, interaction measure, energy density, entropy density, and the speed of sound for small chemical potentials. At low temperatures we compare our results with the Hadron Resonance Gas model. We also express our observables along trajectories of constant entropy over particle number. A simple parameterization is given (the Matlab/Octave script parameterization.m, submitted to the arXiv along with the paper), which can be used to reconstruct the observables as functions of T and μ, or as functions of T and S/N.

  10. The genetic legacy of aridification: climate cycling fostered lizard diversification in Australian montane refugia and left low-lying deserts genetically depauperate.

    PubMed

    Pepper, Mitzy; Ho, Simon Y W; Fujita, Matthew K; Scott Keogh, J

    2011-12-01

    It is a widely held assumption that populations historically restricted to mountain refugia tend to exhibit high levels of genetic diversity and deep coalescent histories, whereas populations distributed in surrounding low-lying regions tend to be genetically depauperate following recent expansion from refugia. These predicted genetic patterns are based largely on our understanding of glaciation history in Northern Hemisphere systems, yet remain poorly tested in analogous Southern Hemisphere arid systems because few examples in the literature allow the comparison of widespread taxa distributed across mountain and desert biomes. We demonstrate with multiple datasets from Australian geckos that topographically complex mountain regions harbor high nucleotide diversity, up to 18 times higher than that of the surrounding desert lowlands. We further demonstrate that taxa in topographically complex areas have older coalescent histories than those in the geologically younger deserts, and that both ancient and more recent aridification events have contributed to these patterns. Our results show that, despite differences in the details of climate and landscape changes that occurred in the Northern and Southern hemispheres (ice-sheets versus aridification), similar patterns emerge that illustrate the profound influence of the Pleistocene on contemporary genetic structure. PMID:21871574

  11. The out-of-the-delta hypothesis: dense human populations in low-lying river deltas served as agents for the evolution of a deadly pathogen

    PubMed Central

    Boucher, Yan; Orata, Fabini D.; Alam, Munirul

    2015-01-01

    Cholera is a diarrheal disease that has changed the history of mankind, devastating the world with seven pandemics from 1817 to the present day. Although there is little doubt in the causative agent of these pandemics being Vibrio cholerae of the O1 serogroup, where, when, and how this pathogen emerged is not well understood. V. cholerae is a ubiquitous coastal species that likely existed for tens of thousands of years. However, the evolution of a strain capable of causing a large-scale epidemic is likely more recent historically. Here, we propose that the unique human and physical geography of low-lying river deltas made it possible for an environmental bacterium to evolve into a deadly human pathogen. Such areas are often densely populated and salt intrusion in drinking water frequent. As V. cholerae is most abundant in brackish water, its favored environment, it is likely that coastal inhabitants would regularly ingest the bacterium and release it back in the environment. This creates a continuous selection pressure for V. cholerae to adapt to life in the human gut. PMID:26539168

  12. Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds

    NASA Astrophysics Data System (ADS)

    Meo, F. Di; Trouillas, P.; Adamo, C.; Sancho-García, J. C.

    2013-10-01

    The present work assesses some recently developed double-hybrid density functionals (B2π-PLYP, PBE0-DH, and PBE0-2) using linear-response Tamm-Dancoff Time-Dependent Density Functional Theory. This assessment is achieved against experimentally derived low-lying excitation energies of large organic dyes of recent interest, including some excitations dominated by charge-transfer transitions. Comparisons are made with some of the best-performing methods established from the literature, such as PBE0 or B3LYP hybrid or the recently proposed B2-PLYP and B2GP-PLYP double-hybrid models, to ascertain their quality and robustness on equal footing. The accuracy of parameter-free or empirical forms of double-hybrid functionals is also briefly discussed. Generally speaking, it turns out that double-hybrid expressions always provide more accurate estimates than corresponding hybrid methods. Double-hybrid functionals actually reach averaged accuracies of 0.2 eV, that can be admittedly considered close to any intended accuracy limit within the present theoretical framework.

  13. Lattice QCD determination of patterns of excited baryon states

    SciTech Connect

    Subhasish Basak; Robert Edwards; George Fleming; Keisuke Juge; Adam Lichtl; Colin Morningstar; David Richards; Ikuro Sato; Stephen Wallace

    2007-10-01

    Energies for excited isospin I = 1/2 and I = 3/2 states that include the nucleon and Delta families of baryons are computed using quenched, anisotropic lattices. Baryon interpolating field operators that are used include nonlocal operators that provide G2 irreducible representations of the octahedral group. The decomposition of spin 5/2 or higher spin states is realized for the first time in a lattice QCD calculation. We observe patterns of degenerate energies in the irreducible representations of the octahedral group that correspond to the subduction of the continuum spin 5/2 or higher. The overall pattern of low-lying excited states corresponds well to the pattern of physical states subduced to the irreducible representations of the octahedral group.

  14. "Caught in the Continuum"

    ERIC Educational Resources Information Center

    Nisbet, Jan

    2004-01-01

    This article presents a critical review of Steve Taylor's Caught in the Continuum. Steve Taylor describes the flawed thinking associated with the "least restrictive environment" (LRE) principle and the related continuum model of human services that linked severity of disability with segregation, and required improvements in skills as a…

  15. Studies of yrast and continuum states in A=140-160 nuclei. Progress report, January 1, 1980-December 31, 1980. [Purdue Univ. , 1/1/80-12/31/80

    SciTech Connect

    Daly, P.J.

    1981-01-01

    The structure of nuclei in the A approx. 150 region was investigated by in-beam ..gamma..-ray spectroscopy using heavy-ion beams, mostly from the Argonne Tandem-Linac. Results for the nuclei /sup 148/Dy, /sup 149/Dy, /sup 153/Dy, /sup 154/Dy, /sup 149/Ho, and /sup 150/Ho are summarized. The feeding of yrast states in these nuclei and the link between the highest known yrast states and the continuum region were also studied. 6 figures.

  16. Continuum radiation at Uranus

    SciTech Connect

    Kurth, W.S.; Gurnett, D.A. ); Desch, M.D. )

    1990-02-01

    Uranus has proven to be a radio source of remarkable complexity with as many as six distinctly different types of emission. One Uranian radio emission which has thus far escaped attention is an analog of continuum radiation at Earth, Jupiter, and Saturn. The emission is found to be propagating in the ordinary mode in the range of one to a few kHz on the inbound leg of the Voyager 2 encounter, shortly after the magnetopause crossing. The continuum radiation spectrum at Uranus also includes bands with frequencies as high as 12 kHz or greater on both the inbound and outbound legs. The Uranian continuum radiation is notably weak, making it more like that detected at Saturn than the extremely intense Jovian continuum radiation. The Uranian emission shows some evidence for narrow-band components lying in the same frequency regime as the continuum, completing the analogy with the other planets, which also show narrow-band components superimposed on the continuum spectrum. The authors argue that the low intensity of the Uranian continuum is most likely related to the lack of a density cavity within the Uranian magnetosphere that is deep relative to the solar wind plasma density.

  17. Prevalence and Role of a Low-Lying Peroneus Brevis Muscle Belly in Patients With Peroneal Tendon Pathologic Features: A Potential Source of Tendon Subluxation.

    PubMed

    Mirmiran, Roya; Squire, Chad; Wassell, Daniel

    2015-01-01

    A peroneus brevis low-lying muscle belly (LLMB) is a rare anomaly. A few published studies have supported the presence of this anomaly as an etiology for a peroneal tendon tear. However, the association between a peroneus brevis LLMB and tendon subluxation has not been well explored. In the present retrospective study, the magnetic resonance imaging (MRI) and intraoperative findings of 50 consecutive patients undergoing primary peroneal tendon surgery during a 5-year period were assessed. The sensitivity and specificity of MRI compared with the intraoperative findings for identifying peroneal tendon disease were investigated. The presence of associated peroneal tendon pathologic features in patients with and without a peroneus brevis LLMB was also compared. The sensitivity of MRI was high for identifying peroneal tenosynovitis (81.58%) and tear (85.71%). Although the sensitivity of MRI for detecting a peroneus brevis LLMB (3.23%) and tendon subluxation (10.00%) was low, MRI had high specificity at 94.74% and 100%, respectively. Intraoperatively, a peroneus brevis LLMB was seen in 62.00% of the patients with chronic lateral ankle pain and was associated with 64.52% of the patients with tenosynovitis, 29.03% of those with tendon subluxation, and 80.65% of those with a peroneus brevis tendon tear. Although the presence of a peroneus brevis LLMB did not show any statistically significant association with peroneus brevis tendon subluxation, of the 10 patients with intraoperatively observed tendon subluxation, 9 had a concomitant peroneus brevis LLMB. More studies with larger patient populations are needed to better investigate the role of a peroneus brevis LLMB as a mass-occupying lesion resulting in peroneal tendon subluxation. PMID:25998478

  18. Boundary-corrected four-body continuum-intermediate-state method: Single-electron capture from heliumlike atomic systems by fast nuclei

    NASA Astrophysics Data System (ADS)

    Mančev, Ivan; Milojević, Nenad; Belkić, Dževad

    2015-06-01

    Single charge exchange in collisions between bare projectiles and heliumlike atomic systems at intermediate and high incident energies is examined by using the four-body formalism of the first- and second-order theories. The main purpose of the present study is to investigate the relative importance of the intermediate ionization continua of the captured electron compared to the usual direct path of the single electron transfer from a target to a projectile. In order to achieve this goal, comprehensive comparisons are made between the four-body boundary-corrected continuum-intermediate-states (BCIS-4B) method and the four-body boundary-corrected first Born (CB1-4B) method. The perturbation potential is the same in the CB1-4B and BCIS-4B methods. Both methods satisfy the correct boundary conditions in the entrance and exit channels. However, unlike the CB1-4B method, the second-order BCIS-4B method takes into account the electronic Coulomb continuum-intermediate states in either the entrance or the exit channel depending on whether the post or the prior version of the transition amplitude is used. Hence, by comparing the results from these two theories, the relative importance of the intermediate ionization electronic continua can be assessed within the four-body formalism of scattering theory. The BCIS-4B method predicts the usual second-order effect through double scattering of the captured electron on two nuclei as a quantum-mechanical counterpart of the Thomas classical two-step, billiard-type collision. The physical mechanism for this effect in the BCIS-4B method is also comprised of two steps such that ionization occurs first. This is followed by capture of the electron by the projectile with both processes taking place on the energy shell. Moreover, the role of the second, noncaptured electron in a heliumlike target is revisited. To this end, the BCIS-4B method describes the effect of capture of one electron by the interaction of the projectile nucleus with

  19. Low Energy Continuum and Lattice Effective Field Theories

    NASA Astrophysics Data System (ADS)

    Elhatisari, Serdar

    In this thesis we investigate several constraints and their impacts on the short-range potentials in the low-energy limits of quantum mechanics.We also present lattice Monte Carlo calculations using the adiabatic projection method. In the first part we consider the constraints of causality and unitarity for the low-energy interactions of particles. We generalize Wigner's causality bound to the case of non-vanishing partial-wave mixing. Specifically we analyze the system of the low-energy interactions between protons and neutrons. We derive a general theorem that non-vanishing partial-wave mixing cannot be reproduced with zero-range interactions without violating causality or unitarity. We also analyze low-energy scattering for systems with arbitrary short-range interactions plus an attractive 1/ralpha tail for alpha ≥ 2. In particular, we focus on the case of alpha = 6 and we derive the constraints of causality and unitarity also for these systems and find that the van derWaals length scale dominates over parameters characterizing the short-distance physics of the interaction. This separation of scales suggests a separate universality class for physics characterizing interactions with an attractive 1{r6 tail. We argue that a similar universality class exists for any attractive potential 1/ralpha for alpha ≥ 2. In the second part of the thesis we present lattice Monte Carlo calculations of fermion-dimer scattering in the limit of zero-range interactions using the adiabatic projection method. The adiabatic projection method uses a set of initial cluster states and Euclidean time projection to give a systematically improvable description of the low-lying scattering cluster states in a finite volume. We use Luscher's finite-volume relations to determine the s-wave, p-wave, and d-wave phase shifts. For comparison, we also compute exact lattice results using Lanczos iteration and continuum results using the Skorniakov-Ter-Martirosian equation. For our Monte Carlo

  20. Kernel Continuum Regression.

    PubMed

    Lee, Myung Hee; Liu, Yufeng

    2013-12-01

    The continuum regression technique provides an appealing regression framework connecting ordinary least squares, partial least squares and principal component regression in one family. It offers some insight on the underlying regression model for a given application. Moreover, it helps to provide deep understanding of various regression techniques. Despite the useful framework, however, the current development on continuum regression is only for linear regression. In many applications, nonlinear regression is necessary. The extension of continuum regression from linear models to nonlinear models using kernel learning is considered. The proposed kernel continuum regression technique is quite general and can handle very flexible regression model estimation. An efficient algorithm is developed for fast implementation. Numerical examples have demonstrated the usefulness of the proposed technique. PMID:24058224

  1. Continuum random-phase approximation for relativistic point coupling models

    SciTech Connect

    Daoutidis, J.; Ring, P.

    2009-08-15

    Continuum relativistic random-phase approximation (CRPA) is used to investigate collective excitation phenomena in several spherical nuclei along the periodic table. We start from relativistic mean-field calculations based on a covariant density functional with density-dependent zero-range forces. From the same functional an effective interaction is obtained as the second derivative with respect to the density. This interaction is used in relativistic CRPA calculations for the investigation of isoscalar monopole, isovector dipole, and isoscalar quadrupole resonances of spherical nuclei. In particular we study the low-lying E1 strength in the vicinity of the neutron evaporation threshold. The properties of the resonances, such as centroid energies and strengths distributions are compared with results of discrete RPA calculations for the same model as well as with experimental data.

  2. Geo-statistical modeling to evaluate the socio-economic impacts of households in the context of low-lying areas conversion in Colombo metropolitan region-Sri Lanka

    NASA Astrophysics Data System (ADS)

    Hemakumara, GPTS; Rainis, Ruslan

    2015-02-01

    Living in Low-lying areas is a challenging task, but due to the lack of suitable land at affordable prices, thousands of householders have been establishing their own houses on Low-lying areas. Manipulation and conversion of low lying areas have led to an increase in the frequency and severity of micro disasters because the cumulative effect of these settlements is very high. Therefore, it is needed to examine how individual households have been emerging in Low-lying areas. This process is primarily influenced and controlled by Socio-economic factors. In the field survey conducted for this study, 388 householders were interviewed face to face to obtain the primary data. Collected data were applied to the Multivariate binary logistic Model. The Dependent variable of the model was set as Stable Houses and Non-Stable Houses based on the weighted values that were obtained from the field observations. Independent variables of this study are nine key aspects of the socio-economic conditions in these areas. Units of analysis of the study were taken as individual housing plots in the study area. The particular combination of Socio-Economic factors that exerted influence on each housing plot was measured using predicted probability value of logistic model and linked it with GIS land plot's map. Accuracy of Final Model is 86.9 % and probability level of influencing factors given a clear idea about household distribution and status while providing guidance about how the planning authorities should monitor and manage low lying areas, taking into consideration the present housing condition of these areas.

  3. The Aquatic Systems Continuum

    NASA Astrophysics Data System (ADS)

    Winter, T. C.

    2004-12-01

    The Aquatic Systems Continuum is a proposed framework for interrelating the physical, chemical, and biological characteristics of aquatic ecosystems. The continuum can be represented by a three-dimensional matrix that relates aquatic ecosystems to their position within hydrologic flow paths (x-axis, a spatial dimension) and their response to climate variability (y-axis). The z-axis describes the structure of biological communities as they relate to the hydrological conditions defined by the x and y axes. The concept is an extension of the Wetland Continuum that was derived from field studies of a prairie pothole wetland complex in North Dakota. At that site, the hydrologic continuum in space is defined by ground-water flow systems. The wetlands are surface-water expressions of larger ground-water watersheds, in which wetlands serve recharge, flow-through, and discharge functions with respect to ground water. The water balance of the wetlands is dominated by precipitation and evaporation. However, the interaction of the wetlands with ground water, although a small part of their water budget, provides the primary control on delivery of major solutes to and from the wetlands. Having monitored these wetlands for more than 25 years, during which time the site had a complete range of climate conditions from drought to deluge, the response of the aquatic communities to a wide variety of climate conditions has been well documented. The Aquatic Systems Continuum extends the model provided by the Wetland Continuum to include rivers and their interaction with ground water. As a result, both ground water and surface water are used to describe terrestrial water flows for all types of aquatic ecosystems. By using the Aquatic Systems Continuum to describe the hydrologic flow paths in all types of terrain, including exchange with atmospheric water, it is possible to design studies, monitoring programs, and management plans for nearly any type of aquatic ecosystem.

  4. Excited-state spectroscopy of singly, doubly and triply-charmed baryons from lattice QCD

    SciTech Connect

    Padmanath, M.; Edwards, Robert G.; Mathur, Nilmani; Peardon, Michael

    2014-07-01

    We present the ground and excited state spectra of singly, doubly and triply-charmed baryons by using dynamical lattice QCD. A large set of baryonic operators that respect the symmetries of the lattice and are obtained after subduction from their continuum analogues are utilized. These operators transform as irreducible representations of SU(3)F symmetry for flavour, SU(4) symmetry for Dirac spins of quarks and O(3) symmetry for orbital angular momenta. Using novel computational techniques correlation functions of these operators are generated and the variational method is exploited to extract excited states. The lattice spectra that we obtain have baryonic states with well-defined total spins up to 7/2 and the low lying states remarkably resemble the expectations of quantum numbers from SU(6)ⓍO(3) symmetry.

  5. A study of high-temperature heat pipes with multiple heat sources and sinks. I - Experimental methodology and frozen startup profiles. II - Analysis of continuum transient and steady-state experimental data with numerical predictions

    NASA Technical Reports Server (NTRS)

    Faghri, A.; Cao, Y.; Buchko, M.

    1991-01-01

    Experimental profiles for heat pipe startup from the frozen state were obtained, using a high-temperature sodium/stainless steel pipe with multiple heat sources and sinks to investigate the startup behavior of the heat pipe for various heat loads and input locations, with both low and high heat rejection rates at the condensor. The experimental results of the performance characteristics for the continuum transient and steady-state operation of the heat pipe were analyzed, and the performance limits for operation with varying heat fluxes and location are determined.

  6. Examining the Psychosis Continuum

    PubMed Central

    DeRosse, Pamela; Karlsgodt, Katherine H.

    2015-01-01

    The notion that psychosis may exist on a continuum with normal experience has been proposed in multiple forms throughout the history of psychiatry. However, in recent years there has been an exponential increase in efforts aimed at elucidating what has been termed the ‘psychosis continuum’. The present review seeks to summarize some of the more basic characteristics of this continuum and to present some of the recent findings that provide support for its validity. While there is still considerable work to be done, the emerging data holds considerable promise for advancing our understanding of both risk and resilience to psychiatric disorders characterized by psychosis. PMID:26052479

  7. Teacher Education: A Continuum.

    ERIC Educational Resources Information Center

    Momentum, 1990

    1990-01-01

    This document is a theme issue of the journal "Momentum", devoted to the topic "Teacher Education: A Continuum." It contains 15 articles in the central section and 7 articles in a special section subtitled "The Multicultural Challenge." The following articles on the central theme are presented: (1) "Closing the Gap" concerns fusing the college and…

  8. The Creativity Continuum

    ERIC Educational Resources Information Center

    Walling, Donovan R.

    2009-01-01

    Children are innately creative, and the youngest often are the most original because they have yet to be influenced by the creativity of others. One way to think of creative expression is as a continuum. At one end is originality, or the creation of something wholly new, "original." At the other end is replication, or the re-creation of something…

  9. The Continuum of Listening

    ERIC Educational Resources Information Center

    Rud, A. G.; Garrison, Jim

    2007-01-01

    The distinction between "apophatic" and "cataphatic" listening is defined and analyzed. "Apophatic" listening is more or less devoid of cognitivist claims, whereas "cataphatic" listening involves cognition and questioning. Many of the papers in this volume are discussed along the continuum determined by these two types of listening.…

  10. Extragalactic continuum sources.

    NASA Astrophysics Data System (ADS)

    Valtaoja, E.

    1989-09-01

    As with most other high-frequency radio telescopes, continuum work occupies only a small fraction - currently about 5% - of SEST's total time. The importance of these observations in increasing our understanding of quasars and other extragalactic sources is, however, large.

  11. Optical and near-infrared spectroscopy of the black hole GX 339-4 - I. A focus on the continuum in the low/hard and high/soft states

    NASA Astrophysics Data System (ADS)

    Rahoui, F.; Coriat, M.; Corbel, S.; Cadolle Bel, M.; Tomsick, J. A.; Lee, J. C.; Rodriguez, J.; Russell, D. M.; Migliari, S.

    2012-05-01

    The microquasar GX 339-4, known to exhibit powerful compact jets that dominate its radio to near-infrared emission, entered an outburst in 2010 for the fifth time in about 15 yr. An extensive radio to X-ray multiwavelength campaign was immediately triggered, and we report here on European Southern Observatory/FORS2+ISAAC optical and near-infrared spectroscopic observations, supported by Australia Telescope Compact Array radio and Rossi X-ray Timing Experiment/Swift X-ray quasi-simultaneous data. GX 339-4 was observed at three different epochs, once in the soft state and twice in the hard state. In the soft state, the optical and near-infrared continuum is largely consistent with the Raleigh-Jeans tail of a thermal process. As an explanation, we favour irradiation of the outer accretion disc by its inner regions, enhanced by disc warping. An excess is also present at low frequencies, likely due to an M subgiant companion star. During the first hard state, the optical/near-infrared continuum is well described by the optically thin synchrotron emission of the compact jet combined with disc irradiation and perhaps another component peaking in the ultraviolet. The spectral break where the jet transits from the optically thick to thin regimes, located below 1.20 × 1014 Hz, is not detected and the extension of the optically thin synchrotron is consistent with the 3-50 keV spectrum. In contrast, the emission during the second hard state is more difficult to understand and points towards a more complex jet continuum. In both cases, the near-infrared continuum is found to be variable at time-scales at least as short as 20 s, although these variabilities are smoothed out beyond a few hundred seconds. This implies rapid variations - in flux and frequency - of the location of the spectral break, i.e. dramatic short time-scale changes of the physical conditions at the base of the jet, such as the magnetic field and/or the base radius. a Same as DISKBB.

  12. Unified ab initio approach to bound and unbound states: No-core shell model with continuum and its application to 7He

    SciTech Connect

    Baroni, Simone; Navratil, Petr; Quaglioni, Sofia

    2013-03-26

    In this study, we introduce a unified approach to nuclear bound and continuum states based on the coupling of the no-core shell model (NCSM), a bound-state technique, with the no-core shell model/resonating group method (NCSM/RGM), a nuclear scattering technique. This new ab initio method, no-core shell model with continuum (NCSMC), leads to convergence properties superior to either NCSM or NCSM/RGM while providing a balanced approach to different classes of states. In the NCSMC, the ansatz for the many-nucleon wave function includes (i) a square-integrable A-nucleon component expanded in a complete harmonic oscillator basis and (ii) a binary-cluster component with asymptotic boundary conditions that can properly describe weakly bound states, resonances, and scattering. The Schrödinger equation is transformed into a system of coupled-channel integral-differential equations that we solve using a modified microscopic R-matrix formalism within a Lagrange mesh basis. We demonstrate the usefulness of the approach by investigating the unbound 7He nucleus.

  13. A continuum model of transcriptional bursting

    PubMed Central

    Corrigan, Adam M; Tunnacliffe, Edward; Cannon, Danielle; Chubb, Jonathan R

    2016-01-01

    Transcription occurs in stochastic bursts. Early models based upon RNA hybridisation studies suggest bursting dynamics arise from alternating inactive and permissive states. Here we investigate bursting mechanism in live cells by quantitative imaging of actin gene transcription, combined with molecular genetics, stochastic simulation and probabilistic modelling. In contrast to early models, our data indicate a continuum of transcriptional states, with a slowly fluctuating initiation rate converting the gene between different levels of activity, interspersed with extended periods of inactivity. We place an upper limit of 40 s on the lifetime of fluctuations in elongation rate, with initiation rate variations persisting an order of magnitude longer. TATA mutations reduce the accessibility of high activity states, leaving the lifetime of on- and off-states unchanged. A continuum or spectrum of gene states potentially enables a wide dynamic range for cell responses to stimuli. DOI: http://dx.doi.org/10.7554/eLife.13051.001 PMID:26896676

  14. Intensity of lines from low-lying levels in C II, N III, O IV, NE VI, MG VIII, SI X, and SI II

    NASA Astrophysics Data System (ADS)

    Chandra, S.

    1982-01-01

    The populations of the excited state 2P 0 3/2 relative to the ground state 2P 0 1/2 are obtained, in a study of line intensities of the transition between those two states in C II, N III, O IV, Ne VI, Mg VIII, Si X, and Si II in the chromosphere-corona transition region, by considering all the radiative and collisional transition processes. The collisional transitions to the higher states which cascade to the upper level are included among these processes. It is found that the intensity, which may be expressed as a function of temperature alone, increases in the transition region with the charge on the ion for a sequence.

  15. The Response Continuum

    SciTech Connect

    Caltagirone, Sergio; Frincke, Deborah A.

    2005-06-17

    Active response is a sequence of actions per- formed speci¯cally to mitigate a detected threat. Response decisions always follow detection: a decision to take `no ac- tion' remains a response decision. However, active response is a complex subject that has received insu±cient formal attention. To facilitate discussion, this paper provides a framework that proposes a common de¯nition, describes the role of response and the major issues surrounding response choices, and ¯nally, provides a model for the process of re- sponse. This provides a common starting point for discus- sion of the full response continuum as an integral part of contemporary computer security.

  16. Micropolar continuum in spatial description

    NASA Astrophysics Data System (ADS)

    Ivanova, Elena A.; Vilchevskaya, Elena N.

    2016-06-01

    Within the spatial description, it is customary to refer thermodynamic state quantities to an elementary volume fixed in space containing an ensemble of particles. During its evolution, the elementary volume is occupied by different particles, each having its own mass, tensor of inertia, angular and linear velocities. The aim of the present paper is to answer the question of how to determine the inertial and kinematic characteristics of the elementary volume. In order to model structural transformations due to the consolidation or defragmentation of particles or anisotropic changes, one should consider the fact that the tensor of inertia of the elementary volume may change. This means that an additional constitutive equation must be formulated. The paper suggests kinetic equations for the tensor of inertia of the elementary volume. It also discusses the specificity of the inelastic polar continuum description within the framework of the spatial description.

  17. Collective nature of low-lying excitations in 70,72,74Zn from lifetime measurements using the AGATA spectrometer demonstrator

    NASA Astrophysics Data System (ADS)

    Louchart, C.; Obertelli, A.; Görgen, A.; Korten, W.; Bazzacco, D.; Birkenbach, B.; Bruyneel, B.; Clément, E.; Coleman-Smith, P. J.; Corradi, L.; Curien, D.; de Angelis, G.; de France, G.; Delaroche, J.-P.; Dewald, A.; Didierjean, F.; Doncel, M.; Duchêne, G.; Eberth, J.; Erduran, M. N.; Farnea, E.; Finck, C.; Fioretto, E.; Fransen, C.; Gadea, A.; Girod, M.; Gottardo, A.; Grebosz, J.; Habermann, T.; Hackstein, M.; Huyuk, T.; Jolie, J.; Judson, D.; Jungclaus, A.; Karkour, N.; Klupp, S.; Krücken, R.; Kusoglu, A.; Lenzi, S. M.; Libert, J.; Ljungvall, J.; Lunardi, S.; Maron, G.; Menegazzo, R.; Mengoni, D.; Michelagnoli, C.; Million, B.; Molini, P.; Möller, O.; Montagnoli, G.; Montanari, D.; Napoli, D. R.; Orlandi, R.; Pollarolo, G.; Prieto, A.; Pullia, A.; Quintana, B.; Recchia, F.; Reiter, P.; Rosso, D.; Rother, W.; Sahin, E.; Salsac, M.-D.; Scarlassara, F.; Schlarb, M.; Siem, S.; Singh, P. P.; Söderström, P.-A.; Stefanini, A. M.; Stézowski, O.; Sulignano, B.; Szilner, S.; Theisen, Ch.; Ur, C. A.; Valiente-Dobón, J. J.; Zielinska, M.

    2013-05-01

    Background: Neutron-rich nuclei with protons in the fp shell show an onset of collectivity around N=40. Spectroscopic information is required to understand the underlying mechanism and to determine the relevant terms of the nucleon-nucleon interaction that are responsible for the evolution of the shell structure in this mass region.Methods: We report on the lifetime measurement of the first 2+ and 4+ states in 70,72,74Zn and the first 6+ state in 72Zn using the recoil distance Doppler shift method. The experiment was carried out at the INFN Laboratory of Legnaro with the AGATA demonstrator, first phase of the Advanced Gamma Tracking Array of highly segmented, high-purity germanium detectors coupled to the PRISMA magnetic spectrometer. The excited states of the nuclei of interest were populated in the deep inelastic scattering of a 76Ge beam impinging on a 238U target.Results: The maximum of collectivity along the chain of Zn isotopes is observed for 72Zn at N=42. An unexpectedly long lifetime of 20-5.2+1.8 ps was measured for the 4+ state in 74Zn.Conclusions: Our results lead to small values of the B(E2;41+→21+)/B(E2;21+→01+) ratio for 72,74Zn, suggesting a significant noncollective contribution to these excitations. These experimental results are not reproduced by state-of-the-art microscopic models and call for lifetime measurements beyond the first 2+ state in heavy zinc and nickel isotopes.

  18. Low-lying electronic structure of EuH, EuOH, and EuO neutrals and anions determined by anion photoelectron spectroscopy and DFT calculations

    SciTech Connect

    Kafader, Jared O.; Ray, Manisha; Jarrold, Caroline Chick

    2015-07-21

    The anion photoelectron (PE) spectra of EuH{sup −} and the PE spectrum of overlapping EuOH{sup −} and EuO{sup −} anions are presented and analyzed with supporting results from density functional theory calculations on the various anions and neutrals. Results point to ionically bound, high-spin species. EuH and EuOH anions and neutrals exhibit analogous electronic structures: Transitions from {sup 8}Σ{sup −} anion ground states arising from the 4f{sup 7}σ{sub 6s}{sup 2} superconfiguration to the close-lying neutral {sup 9}Σ{sup −} and {sup 7}Σ{sup −} states arising from the 4f{sup 7}σ{sub 6s} superconfiguration are observed spaced by an energy interval similar to the free Eu{sup +} [4f{sup 7}6s] {sup 9}S - {sup 7}S splitting. The electron affinities (EAs) of EuH and EuOH are determined to be 0.771 ± 0.009 eV and 0.700 ± 0.011 eV, respectively. Analysis of spectroscopic features attributed to EuO{sup −} photodetachment is complicated by the likely presence of two energetically competitive electronic states of EuO{sup −} populating the ion beam. However, based on the calculated relative energies of the close-lying anion states arising from the 4f{sup 7}σ{sub 6s} and 4f{sup 6}σ{sub 6s}{sup 2} configurations and the relative energies of the one-electron accessible 4f{sup 7} and 4f{sup 6}σ{sub 6s} neutral states based on ligand-field theory [M. Dulick, E. Murad, and R. F. Barrow, J. Chem. Phys. 85, 385 (1986)], the remaining features are consistent with the 4f{sup 6}σ{sub 6s}{sup 2}  {sup 7}Σ{sup −} and 4f{sup 7}σ{sub 6s}{sup 7}Σ{sup −} anion states lying very close in energy (the former was calculated to be 0.15 eV lower in energy than the latter), though the true anion ground state and neutral EA could not be established unambiguously. Calculations on the various EuO anion and neutral states suggest 4f-orbital overlap with 2p orbitals in species with 4f{sup 6} occupancy.

  19. Kilometric Continuum Radiation

    NASA Technical Reports Server (NTRS)

    Green, James L.; Boardsen, Scott

    2006-01-01

    Kilometric continuum (KC) is the high frequency component (approximately 100 kHz to approximately 800 kHz) of nonthermal continuum (NTC). Unlike the lower frequency portion of NTC (approximately 5 kHz to approximately 100 kHz) whose source is around the dawn sector, the source of KC occurs at all magnetic local times. The latitudinal beaming of KC as observed by GEOTAIL is, for most events, restricted to plus or minus 15 degrees magnetic latitude. KC has been observed during periods of both low and strong geomagnetic activity, with no significant correlation of wave intensity with K(sub p), index. However statistically the maximum observed frequency of KC emission tends to increase with K(sub p) index, the effect is more pronounced around solar maximum, but is also detected near solar minimum. There is strong evidence that the source region of KC is from the equatorial plasmapause during periods when a portion of the plasmapause moves significantly inwards from its nominal position. Case studies have shown that KC emissions are nearly always associated with plasmaspheric notches, shoulders, and tails. There is a recent focus on trying to understand the banded frequency structure of this emission and its relationship to plasmaspheric density ducts and irregularities in the source region.

  20. Continuum lowering - A new perspective

    NASA Astrophysics Data System (ADS)

    Crowley, B. J. B.

    2014-12-01

    What is meant by continuum lowering and ionization potential depression (IPD) in a Coulomb system depends very much upon precisely what question is being asked. It is shown that equilibrium (equation of state) phenomena and non-equilibrium dynamical processes like photoionization are characterized by different values of the IPD. In the former, the ionization potential of an atom embedded in matter is the difference in the free energy of the many-body system between states of thermodynamic equilibrium differing by the ionization state of just one atom. Typically, this energy is less than that required to ionize the same atom in vacuo. Probably, the best known example of this is the IPD given by Stewart and Pyatt (SP). However, it is a common misconception that this formula should apply directly to the energy of a photon causing photoionization, since this is a local adiabatic process that occurs in the absence of a response from the surrounding plasma. To achieve the prescribed final equilibrium state, in general, additional energy, in the form of heat and work, is transferred between the atom and its surroundings. This additional relaxation energy is sufficient to explain the discrepancy between recent spectroscopic measurements of IPD in dense plasmas and the predictions of the SP formula. This paper provides a detailed account of an analytical approach, based on SP, to calculating thermodynamic and spectroscopic (adiabatic) IPDs in multicomponent Coulomb systems of arbitrary coupling strength with Te ≠ Ti. The ramifications for equilibrium Coulomb systems are examined in order to elucidate the roles of the various forms of the IPD and any possible connection with the plasma microfield. The formulation embodies an analytical equation of state (EoS) that is thermodynamically self-consistent, provided that the bound and free electrons are dynamically separable, meaning that the system is not undergoing pressure ionization. Apart from this restriction, the model is

  1. Configuration-averaged 4f orbitals in ab initio calculations of low-lying crystal field levels in lanthanide(iii) complexes.

    PubMed

    Van den Heuvel, Willem; Calvello, Simone; Soncini, Alessandro

    2016-06-21

    A successful and commonly used ab initio method for the calculation of crystal field levels and magnetic anisotropy of lanthanide complexes consists of spin-adapted state-averaged CASSCF calculations followed by state interaction with spin-orbit coupling (SI-SO). Based on two observations valid for Ln(iii) complexes, namely: (i) CASSCF 4f orbitals are expected to change very little when optimized for different states belonging to the 4f electronic configuration, (ii) due to strong spin-orbit coupling the total spin is not a good quantum number, we show here via a straightforward analysis and direct calculation that the CASSCF/SI-SO method can be simplified to a single configuration-averaged HF calculation and one complete active space CI diagonalization, including spin-orbit coupling, on determinant basis. Besides its conceptual simplicity, this approach has the advantage that all spin states of the 4f(n) configuration are automatically included in the SO coupling, thereby overcoming one of the computational limitations of the existing CASSCF/SI-SO approach. As an example, we consider three isostructural complexes [Ln(acac)3(H2O)2], Ln = Dy(3+), Ho(3+), Er(3+), and find that the proposed simplified method yields crystal field levels and magnetic g-tensors that are in very good agreement with those obtained with CASSCF/SI-SO. PMID:27231024

  2. Some Continuum Aspects of Data Assimilation

    NASA Technical Reports Server (NTRS)

    Cohn, Stephen E.; Menard, Richard

    1999-01-01

    A long-sought goal in data assimilation is to build more fully the time dimension into the data assimilation process. Truly four-dimensional data assimilation requires evolving second-moment information, namely the estimation error covariance, along with the state estimate itself. The continuum evolution equations for the estimation error covariance constitute a system of partial differential equations in six space dimensions, forced by a model error covariance and by the observations themselves. The high dimensionality of this system poses a difficult computational problem. Numerous methods have been proposed for approximate, discrete solution of this system of equations. Four-dimensional variational schemes solve these equations indirectly, while schemes based on Kalman filtering solve the equations more directly, usually on a small subspace of the full six-dimensional space. In both cases, most proposed solution methods are not derived from the continuum covariance evolution equations themselves. Instead, most methods simply inherit the discretization used for evolving the state estimate, either in the form of a discrete tangent linear model or, in the case of ensemble schemes, in the form of a fully nonlinear discrete model. In this lecture we show that solutions of the continuum covariance evolution equations possess simple properties that are not readily satisfied upon discretization of the equations. we give numerical examples illustrating that "inherited" discretizations sometimes fail to produce meaningfully accurate solutions. Finally, we suggest alternative discretization methods that may yield more faithful approximate solutions of the continuum problem.

  3. Three Long Lived Excited States of Tm^-

    NASA Astrophysics Data System (ADS)

    O'Malley, Steven M.; Beck, Donald R.

    2004-05-01

    Recent measurements(V. T. Davis and J. S. Thompson, Phys. Rev. A 65), 010501 (2001). have yielded 2 Tm^- states with lifetimes >50 μs [2] with estimated electron affinities of ˜1 eV. Theory does not support a 4f attachment to the ground state(D. Datta and D. R. Beck, Phys. Rev. A 47), 5198 (1993)., and at most only a weak (<100 meV) 6p attachment(J. A. Chevary and S. H. Vosko, J. Phys. B 27), 657 (1994).. Our more accurate calculations for 4f, 5d, and 6p attachment to the ground state find no evidence of any bound state associated with these attachments. We then turned to attachment to ``low lying'' Tm I excited states. Candidates must have lifetimes >50 μs, unusually long for simpler species except for He^-, Be^-, and Ba^- (T. Andersen et al., J. Phys. Chem. Ref. Data 28), 1511 (1999).. Using a relativistic configuration interaction in the continuum methodology (Z. Cai, D. R. Beck, and W. F. Perger, Phys. Rev. A 43), 4660 (1991)., we have found 3 states, 4f^125d6s^26p (J=8,9,10), with lifetimes of 10 μs, 5 ms, and 3 ms, respectively. These are bound to their natural thresholds by 254, 258, and 173 meV and may represent what is being observed [2].

  4. a Study of the Systematics of Low-Lying Levels in Nuclei in the Mass Region A=80 with a NIM Controlled Rabbit System.

    NASA Astrophysics Data System (ADS)

    Fry, Leolan Harold, Jr.

    Heavy ion reactions were used to produce nuclei away from beta stability in the mass region A(TURNEQ)80. The irradiated targets were transported to an isolated detector site using a rapid target transfer (Rabbit) system to aid in the study of weak products produced in these reactions and to protect the Ge(Li) detectors used in the experiments. The "Rabbit" system constructed for this purpose was a pneumatic type and was controlled by a NIM controller. The NIM controller, a unique feature of this system, was constructed with TTL and CMOS circuits and works in conjunction with a leaky integrator and a UNIVAC 6130 computer. The "Rabbit" system was used in lifetime, gamma-gamma coincidence measurements and beta-gamma coincidence measurements. Lifetime measurements were used to study the decay of ('79)Sr produced in the reaction ('54)Fe + ('28)Si at 90 MeV (lab). The lifetime of the ground state of ('79)Sr was measured and a positron feeding to the 39.3-keV level in ('79)Rb was established. Lifetime measurements were also used to study the decay of ('81m)Rb, which is produced in the reaction ('68)Zn + ('16)O at 56 MeV (lab). A positron feeding from the isomeric level in ('81)Rb to the 49.6 -keV level in ('81)Kr was established. In addition, lifetime measurements were used to help identify gamma rays produced in the reactions ('68)Zn + ('16)O and ('70)Ge + ('16)O at 56 MeV (lab). The reaction ('68)Zn + ('16)O was also studied with the gamma-gamma coincidence technique. Extensive level schemes were constructed and new levels were established for the decays of ('81)Rb and ('81)Sr. The beta-gamma coincidence technique was used in the study of the reaction ('70)Ge + ('16)O to investigate the ground state and isomeric levels of ('83)Y and ('84)Y. The order and relative separation of these levels were tentatively established for ('83)Y. The Q-value and J('(pi)) of the ground state were established and tentative J('(pi)) assignments were made for the isomeric levels in ('84)Y

  5. Internal photopumping of Nd3+ (2H9/2, 4F5/2) states in yttrium aluminum garnet by excitation transfer from oxygen deficiency centers and Fe3+ continuum emission

    NASA Astrophysics Data System (ADS)

    Hewitt, J. D.; Spinka, T. M.; Senin, A. A.; Eden, J. G.

    2011-07-01

    Photoexcitation of Nd3+ (2H9/2, 4F5/2) states by the broad (˜70 nm FWHM), near-infrared continuum provided by Fe3+ has been observed at 300 K in bulk yttrium aluminum garnet (YAG) crystals doped with trace concentrations (<50 ppm) of Fe, Cr, and Eu. Irradiation of YAG at 248 nm with a KrF laser, which excites the oxygen deficiency center (ODC) in YAG having peak absorption at ˜240 nm, culminates in ODC→Fe3+ excitation transfer and subsequent Fe3+ emission. This internal optical pumping mechanism for rare earth ions is unencumbered by the requirement for donor-acceptor proximity that constrains conventional Förster-Dexter excitation transfer in co-doped crystals.

  6. Negative-continuum dielectronic recombination for heavy ions

    SciTech Connect

    Artemyev, A.N.; Yerokhin, V.A.; Beier, T.; Kozhuharov, C.; Eichler, J.; Klasnikov, A.E.; Shabaev, V.M.; Stoehlker, T.

    2003-05-01

    The process of recombination of an electron with a bare heavy nucleus via the creation of a free-positron-bound-electron pair is considered. This process is denoted as 'negative-continuum dielectronic recombination' because it results in the capture of an incident electron into a bound state accompanied by a transition of a negative-continuum electron into a bound state. The calculations are performed for a wide range of incident electron energies for Z=82 and 92.

  7. Dynamical Studies of the Formation and Decay of Particle-Unbound States

    NASA Astrophysics Data System (ADS)

    Ogata, Kazuyuki; Kikuchi, Yuma; Myo, Takayuki; Minomo, Kosho; Matsumoto, Takuma; Yahiro, Masanobu

    Two recent studies on particle-unbound states are reviewed. First, the breakup cross section of 22C by 12C at 250 MeV/nucleon is evaluated by the continuum-discretized coupled-channels method (CDCC) to clarify how low-lying resonant states of 22C predicted by the cluster-orbital shell-model (COSM) are observed. It is found that the contribution of the 02 + resonance has a peculiar shape in the breakup energy spectrum due to the coupling to the nonresonant continuum, i.e., the background-phase effect. The second subject is the decay mode of the 21 + resonant state of 6He populated by the 6He breakup reaction by 12C at 240 MeV/nucleon. CDCC is adopted to describe the formation of the 21 + state, whereas its decay is described by the complex-scaled solutions of the Lippmann-Schwinger equation (CSLS). From analysis of invariant mass spectra with respect to the α-n and n-n subsystems, coexistence of two decay modes is found. One is the simultaneous decay of two neutrons correlating with each other and the other is the emission of two neutrons to the opposite directions. The latter is found to be free from the final state interaction and suggests existence of a di-neutron in the 21 + state of 6He.

  8. Structured photoionization continuum of superheated cesium vapor

    NASA Astrophysics Data System (ADS)

    Pichler, G.; Makdisi, Y.; Kokaj, J.; Thomas, N.; Mathew, J.

    2015-08-01

    We studied the absorption spectrum of dense cesium vapor in an all-sapphire cell with a special emphasis on the highly structured photoionization continuum. This continuum appears to be composed of atomic and molecular contributions which can be separated by means of additional superheating of the cesium vapor in the sapphire cell. This was possible due to the small amount of cesium filling which completely evaporated at a temperature of around 450 °C. This enabled the overheating of cesium dimers which greatly reduced its concentration at a temperature of 900 °C, leaving almost pure atomic Cs vapor. The analysis of the thermal destruction indicated that the highly structured molecular component of the photoionization continuum can be entirely attributed to cesium dimers. We discuss the possible origin of the structured photoionization continuum as stemming from the absorption process from the ground state of the Cs2 molecule to the doubly excited Cs2** molecule located above Cs2+ molecular ionization limit. The corresponding potential curves are subjected to mutual interactions and autoionization.

  9. A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules.

    PubMed

    Bruneval, Fabien; Hamed, Samia M; Neaton, Jeffrey B

    2015-06-28

    The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green's function theory but incorporating information from density functional theory, has already been demonstrated for the optical gaps and spectra of solid-state systems. Interest in photoactive hybrid organic/inorganic systems has recently increased and so has the use of the BSE for computing neutral excitations of organic molecules. However, no systematic benchmarks of the BSE for neutral electronic excitations of organic molecules exist. Here, we study the performance of the BSE for the 28 small molecules in Thiel's widely used time-dependent density functional theory benchmark set [Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. We observe that the BSE produces results that depend critically on the mean-field starting point employed in the perturbative approach. We find that this starting point dependence is mainly introduced through the quasiparticle energies obtained at the intermediate GW step and that with a judicious choice of starting mean-field, singlet excitation energies obtained from BSE are in excellent quantitative agreement with higher-level wavefunction methods. The quality of the triplet excitations is slightly less satisfactory. PMID:26133404

  10. Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples.

    PubMed

    Boulanger, Paul; Chibani, Siwar; Le Guennic, Boris; Duchemin, Ivan; Blase, Xavier; Jacquemin, Denis

    2014-10-14

    We propose to use a blend of methodologies to tackle a challenging case for quantum approaches: the simulation of the optical properties of asymmetric fluoroborate derivatives. Indeed, these dyes, which present a low-lying excited-state exhibiting a cyanine-like nature, are treated not only with the Time-Dependent Density Functional Theory (TD-DFT) method to determine both the structures and vibrational patterns but also with the Bethe-Salpeter approach to compute both the vertical absorption and emission energies. This combination allows us to obtain 0-0 energies with a significantly improved accuracy compared to the "raw" TD-DFT estimates. We also discuss the impact of various declinations of the Polarizable Continuum Model (linear-response, corrected linear-response, and state-specific models) on the obtained accuracy. PMID:26588148

  11. Relativistic Continuum Shell Model

    NASA Astrophysics Data System (ADS)

    Grineviciute, Janina; Halderson, Dean

    2011-04-01

    The R-matrix formalism of Lane and Thomas has been extended to the relativistic case so that the many-coupled channels problem may be solved for systems in which binary breakup channels satisfy a relative Dirac equation. The formalism was previously applied to the relativistic impulse approximation RIA and now we applied it to Quantum Hadrodynamics QHD in the continuum Tamm-Dancoff approximation TDA with the classical meson fields replaced by one-meson exchange potentials. None of the published QHD parameters provide a decent fit to the 15 N + p elastic cross section. The deficiency is also evident in inability of the QHD parameters with the one meson exchange potentials to reproduce the QHD single particle energies. Results with alternate parameters sets are presented. A. M. Lane and R. G. Thomas, R-Matrix Theory of Nuclear Reactions, Reviews of Modern Physics, 30 (1958) 257

  12. Low-Lying Energy Isomers and Global Minima of Aqueous Nanoclusters: Structures and Spectroscopic Features of the Pentagonal Dodecahedron (H2O)20 and (H3O)+(H2O)20

    SciTech Connect

    Xantheas, Sotiris S.

    2012-08-01

    We rely on a hierarchy of methods to identify the low-lying isomers for the pentagonal dodecahedron (H2O)20 and the H3O+(H2O)20 clusters. Initial screening of isomers was performed with classical potentials [TIP4P, TTM2-F, TTM2.1-F for (H2O)20 and ASP for H3O+(H2O)20] and the networks obtained with those potentials were subsequently reoptimized at the DFT (B3LYP) and MP2 levels of theory. For the pentagonal dodecahedron (H2O)20 it was found that DFT (B3LYP) and MP2 produced the same global minimum. However, this was not the case for the H3O+(H2O)20 cluster, for which MP2 produced a different network for the global minimum when compared to DFT (B3LYP). All low-lying minima of H3O+(H2O)20 correspond to hydrogen bonding networks having 9 ''free'' OH bonds and the hydronium ion on the surface of the cluster. The fact that DFT (B3LYP) and MP2 produce different results and issues related to the use of a smaller basis set, explains the discrepancy between the current results and the structure previously suggested [Science 304, 1137 (2004)] for the global minimum of the H3O+(H2O)20 cluster. Additionally, the IR spectra of the MP2 global minimum are closer to the experimentally measured ones than the spectra of the previously suggested DFT global minimum. The latter exhibit additional bands in the most red-shifted region of the OH stretching vibrations (corresponding to the ''fingerprint'' of the underlying hydrogen bonding network), which are absent from both the experimental as well as the spectra of the new structure suggested for the global minimum of this cluster.

  13. Electron-ion continuum-continuum mixing in dissociative recombination

    NASA Technical Reports Server (NTRS)

    Guberman, Steven L.

    1993-01-01

    In recent calculations on the dissociative recombination (DR) of the v=1 vibrational level of the ground state of N2(+), N2(+)(v=1) + e(-) yields N + N, we have observed an important continuun-continuum mixing process involving the open channels on both sides of N2(+)(v=1) + e(-) yields N2(+)(v=0) + e(-). In vibrational relaxation by electron impact (immediately above) the magnitude of the cross section depends upon the strength of the interaction between these continua. In DR of the v=1 ion level, these continua can also interact in the entrance channel, and the mixing can have a profound effect upon the DR cross section from v=1, as we illustrate in this paper. In our theoretical calculations of N2(+) DR using multichannel quantum defect theory (MQDT), the reactants and products in the two above equations are described simultaneously. This allows us to calculate vibrational relaxation and excitation cross sections as well as DR cross sections. In order to understand the mixing described above, we first present a brief review of the prior results for DR of the v=0 level of N2(+).

  14. The Paranoid-Depressive Continuum

    ERIC Educational Resources Information Center

    Johnson, Betty J.

    1977-01-01

    Few investigators have attempted to lay a conceptual base for comparative studies of paranoia and depression within a single general framework. The paranoid-depressive continuum is an attempt to develop such a framework. (Author)

  15. Uses of continuum radiation in the AXAF calibration

    NASA Technical Reports Server (NTRS)

    Kolodziejczak, J. J.; Austin, R. A.; Elsner, R. F.; O'Dell, S. L.; Sulkanen, M. E.; Swartz, D. A.; Tennant, A. F.; Weisskopf, M. C.; Zirnstein, G.; McDermott, W. C.

    1997-01-01

    X-ray calibration of the Advanced X-ray Astrophysics Facility (AXAF) observatory at the MSFC X-Ray Calibration Facility (XRCF) made novel use of the x-ray continuum from a conventional electron-impact source. Taking advantage of the good spectral resolution of solid-state detectors, continuum measurements proved advantageous in calibrating the effective area of AXAF's High-Resolution Mirror Assembly (HRMA) and in verifying its alignment to the XRCF's optical axis.

  16. Uses of Continuum Radiation in the AXAF Calibration

    NASA Technical Reports Server (NTRS)

    Kolodziejczak, J. J.; Austin, R. A.; Eisner, R. F.; ODell, S. L.; Sulkanen, M. E.; Swartz, D. A.; Tennant, A. F.; Weisskopf, M. C.; Zirnstein, G.; McDermott, W. C.

    1997-01-01

    X-ray calibration of the Advanced X-ray Astrophysics Facility (AXAF) observatory at the MSFC X-Ray Calibration Facility (XRCF) made novel use of the x-ray continuum from a conventional electron-impact source. Taking advantage of the good spectral resolution of solid-state detectors, continuum measurements proved advantageous in calibrating the effective area of AXAF's High-Resolution Mirror Assembly (HRMA) and in verifying its alignment to the XRCF's optical axis.

  17. Progress in Using Continuum radiation for AXAF Calibration

    NASA Technical Reports Server (NTRS)

    Kolodziejczak, J. J.; Austin, R. A.; Elsner, R. F.; O'Dell, S. L.; Sulkanen, M. E.; Swartz, D. A.; Tennant, A. F.; Weisskopf, M. C.; Zirnstein, G.; McDermott, W. C.; Zhao, P.

    1998-01-01

    X-ray calibration of the AXAF observatory at MSFC's X-Ray Calibration Facility (XRCF) made novel use of the x-ray continuum from a conventional electron-impact source. Taking advantage of the good spectral resolution of solid-state detectors, continuum measurements proved advantageous in calibrating the effective area of AXAF's High-Resolution Mirror Assembly (HRMA) and in verifying its alignment to the XRCF's optical axis. Further verification of AXAF response models will be presented.

  18. The Intraprofessional Continuum and Cleft.

    PubMed

    Jensen, Clyde B

    2016-08-01

    The continuum cleft is a costly and precarious gap that divides professions on the health professions' continuum. It is an interprofessional phenomenon that is encouraged because health care professions protect their members in professional silos and isolate competing professions in professional cysts. This article uses case studies of the allopathic, osteopathic, naturopathic, and chiropractic professions to contemplate the existence, consequences, and possible mitigation of intraprofessional silos, cysts, and clefts. PMID:27574493

  19. Radiation from charges in the continuum limit

    SciTech Connect

    Ianconescu, Reuven

    2013-06-15

    It is known that an accelerating charge radiates according to Larmor formula. On the other hand, any DC current following a curvilinear path, consists of accelerating charges, but in such case the radiated power is 0. The scope of this paper is to analyze and quantify how a system of charges goes from a radiating state to a non radiating state when the charges distribution goes to the continuum limit. Understanding this is important from the theoretical point of view and the results of this work are applicable to particle accelerator, cyclotron and other high energy devices.

  20. Quantitative X-ray - UV Line and Continuum Spectroscopy with Application to AGN: State-Specific Hydrogenic Recombination Cooling Coefficients for a Wide Range of Conditions

    NASA Technical Reports Server (NTRS)

    LaMothe, J.; Ferland, Gary J.

    2002-01-01

    Recombination cooling, in which a free electron emits light while being captured to an ion, is an important cooling process in photoionized clouds that are optically thick or have low metallicity. State specific rather than total recombination cooling rates are needed since the hydrogen atom tends to become optically thick in high-density regimes such as Active Galactic Nuclei. This paper builds upon previous work to derive the cooling rate over the full temperature range where the process can be a significant contributor in a photoionized plasma. We exploit the fact that the recombination and cooling rates are given by intrinsically similar formulae to express the cooling rate in terms of the closely related radiative recombination rate. We give an especially simple but accurate approximation that works for any high hydrogenic level and can be conveniently employed in large-scale numerical simulations.

  1. Seawater-overwash impacts on freshwater-lens water supplies of low-lying oceanic islands: example from Roi-Namur Island, Kwajalein Atoll, Republic of the Marshall Islands

    NASA Astrophysics Data System (ADS)

    Voss, C. I.; Gingerich, S. B.

    2015-12-01

    Low-lying oceanic islands host thin freshwater lenses subject to long-term aquifer salinization by seawater overwash. The lens is often the sole-source water supply for inhabitants. As maximum elevation for these islands is only a few meters above sea level, overwash can occur during high tides and storm surges. Sea level rise due to climate change will make overwash events even more common. The thin freshwater lenses, a few meters thick, are underlain by seawater, so pumping must be done carefully, often with horizontal skimming wells. Even a small amount of downward seawater infiltration from an overwash event can render the water supply non-potable. Where permeability is high, seawater infiltrates quickly, but seawater that infiltrates lower-permeability zones may remain for many months causing groundwater to remain non-potable, leaving residents without a reliable freshwater source. Initial post-overwash salinization is driven by the higher density of the invading saltwater, which sinks and mixes into the fresher water in potentially-complex patterns determined by: distribution of flooding and post-flood ponding, locations of permeable paths, and the inherently complex flow fields generated when fluid of higher density overlies lower-density fluid. The flow patterns cannot generally be measured or predicted in detail. This study develops basic understanding of overwash salinization processes impacting water supply on low-level islands, using a rare example of a monitored seawater overwash event that occurred in December 2008 at Roi-Namur Island in Kwajalein Atoll, Republic of the Marshall Islands, in which the salinity evolution of well water was measured. Due to typical lack of field data on such islands, a set of plausible alternative simulation-model descriptions of the hydrogeology and overwash event are created for analysis of the monitored salinization and recovery. Despite inability to know the 'true and complete' description of the event and the

  2. Continuum ionization transition probabilities of atomic oxygen

    NASA Technical Reports Server (NTRS)

    Samson, J. R.; Petrosky, V. E.

    1973-01-01

    The technique of photoelectron spectroscopy was used to obtain the relative continuum transition probabilities of atomic oxygen at 584 A for transitions from 3P ground state into the 4S, D2, and P2 states of the ion. Transition probability ratios for the D2 and P2 states relative to the S4 state of the ion are 1.57 + or - 0.14 and 0.82 + or - 0.07, respectively. In addition, transitions from excited O2(a 1 Delta g) state into the O2(+)(2 Phi u and 2 Delta g) were observed. The adiabatic ionization potential of O2(+)(2 Delta g) was measured as 18.803 + or - 0.006 eV.

  3. Thermodynamically consistent continuum dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Hochrainer, Thomas

    2016-03-01

    Dislocation based modeling of plasticity is one of the central challenges at the crossover of materials science and continuum mechanics. Developing a continuum theory of dislocations requires the solution of two long standing problems: (i) to represent dislocation kinematics in terms of a reasonable number of variables and (ii) to derive averaged descriptions of the dislocation dynamics (i.e. material laws) in terms of these variables. The kinematic problem (i) was recently solved through the introduction of continuum dislocation dynamics (CDD), which provides kinematically consistent evolution equations of dislocation alignment tensors, presuming a given average dislocation velocity (Hochrainer, T., 2015, Multipole expansion of continuum dislocations dynamics in terms of alignment tensors. Philos. Mag. 95 (12), 1321-1367). In the current paper we demonstrate how a free energy formulation may be used to solve the dynamic closure problem (ii) in CDD. We do so exemplarily for the lowest order CDD variant for curved dislocations in a single slip situation. In this case, a thermodynamically consistent average dislocation velocity is found to comprise five mesoscopic shear stress contributions. For a postulated free energy expression we identify among these stress contributions a back-stress term and a line-tension term, both of which have already been postulated for CDD. A new stress contribution occurs which is missing in earlier CDD models including the statistical continuum theory of straight parallel edge dislocations (Groma, I., Csikor, F.F., Zaiser, M., 2003. Spatial correlations and higher-order gradient terms in a continuum description of dislocation dynamics. Acta Mater. 51, 1271-1281). Furthermore, two entirely new stress contributions arise from the curvature of dislocations.

  4. Submillimeter Continuum Observations of Comets

    NASA Technical Reports Server (NTRS)

    Jewitt, David

    1998-01-01

    The aim of this proposal was to study the submillimeter continuum emission from comets. The study was based mainly on the exploitation of the world's leading submillimeter telescope, the JCMT (James Clerk Maxwell Telescope) on Mauna Kea. Submillimeter wavelengths provide a unique view of cometary physics for one main reason. The cometary size distribution is such that the scattering cross-section is dominated by small dust grains, while the mass is dominated by the largest particles. Submillimeter continuum radiation samples cometary particles much larger than those sampled by more common observations at shorter (optical and infrared) wavelengths and therefore provides a nearly direct measure of the cometary dust mass.

  5. Lagrangian continuum dynamics in ALEGRA.

    SciTech Connect

    Wong, Michael K. W.; Love, Edward

    2007-12-01

    Alegra is an ALE (Arbitrary Lagrangian-Eulerian) multi-material finite element code that emphasizes large deformations and strong shock physics. The Lagrangian continuum dynamics package in Alegra uses a Galerkin finite element spatial discretization and an explicit central-difference stepping method in time. The goal of this report is to describe in detail the characteristics of this algorithm, including the conservation and stability properties. The details provided should help both researchers and analysts understand the underlying theory and numerical implementation of the Alegra continuum hydrodynamics algorithm.

  6. Quasiparticle-continuum level repulsion in a quantum magnet

    DOE PAGESBeta

    Plumb, K. W.; Hwang, Kyusung; Qiu, Y.; Harriger, Leland W.; Granroth, G.  E.; Kolesnikov, Alexander I.; Shu, G. J.; Chou, F. C.; Rüegg, Ch.; Kim, Yong Baek; et al

    2015-11-30

    When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. But, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. Here,more » we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states, in our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu2PO6.« less

  7. Quasiparticle-continuum level repulsion in a quantum magnet

    SciTech Connect

    Plumb, K. W.; Hwang, Kyusung; Qiu, Y.; Harriger, Leland W.; Granroth, G.  E.; Kolesnikov, Alexander I.; Shu, G. J.; Chou, F. C.; Rüegg, Ch.; Kim, Yong Baek; Kim, Young-June

    2015-11-30

    When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. But, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. Here, we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states, in our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu2PO6.

  8. Quasiparticle-continuum level repulsion in a quantum magnet

    NASA Astrophysics Data System (ADS)

    Plumb, K. W.; Hwang, Kyusung; Qiu, Y.; Harriger, Leland W.; Granroth, G. E.; Kolesnikov, Alexander I.; Shu, G. J.; Chou, F. C.; Rüegg, Ch.; Kim, Yong Baek; Kim, Young-June

    2016-03-01

    When the energy eigenvalues of two coupled quantum states approach each other in a certain parameter space, their energy levels repel each other and level crossing is avoided. Such level repulsion, or avoided level crossing, is commonly used to describe the dispersion relation of quasiparticles in solids. However, little is known about the level repulsion when more than two quasiparticles are present; for example, in a strongly interacting quantum system where a quasiparticle can spontaneously decay into a many-particle continuum. Here we show that even in this case level repulsion exists between a long-lived quasiparticle state and a continuum. In our fine-resolution neutron spectroscopy study of magnetic quasiparticles in the frustrated quantum magnet BiCu2PO6, we observe a renormalization of the quasiparticle dispersion relation due to the presence of the continuum of multi-quasiparticle states.

  9. Map of fluid flow in fractal porous medium into fractal continuum flow.

    PubMed

    Balankin, Alexander S; Elizarraraz, Benjamin Espinoza

    2012-05-01

    This paper is devoted to fractal continuum hydrodynamics and its application to model fluid flows in fractally permeable reservoirs. Hydrodynamics of fractal continuum flow is developed on the basis of a self-consistent model of fractal continuum employing vector local fractional differential operators allied with the Hausdorff derivative. The generalized forms of Green-Gauss and Kelvin-Stokes theorems for fractional calculus are proved. The Hausdorff material derivative is defined and the form of Reynolds transport theorem for fractal continuum flow is obtained. The fundamental conservation laws for a fractal continuum flow are established. The Stokes law and the analog of Darcy's law for fractal continuum flow are suggested. The pressure-transient equation accounting the fractal metric of fractal continuum flow is derived. The generalization of the pressure-transient equation accounting the fractal topology of fractal continuum flow is proposed. The mapping of fluid flow in a fractally permeable medium into a fractal continuum flow is discussed. It is stated that the spectral dimension of the fractal continuum flow d(s) is equal to its mass fractal dimension D, even when the spectral dimension of the fractally porous or fissured medium is less than D. A comparison of the fractal continuum flow approach with other models of fluid flow in fractally permeable media and the experimental field data for reservoir tests are provided. PMID:23004869

  10. Map of fluid flow in fractal porous medium into fractal continuum flow

    NASA Astrophysics Data System (ADS)

    Balankin, Alexander S.; Elizarraraz, Benjamin Espinoza

    2012-05-01

    This paper is devoted to fractal continuum hydrodynamics and its application to model fluid flows in fractally permeable reservoirs. Hydrodynamics of fractal continuum flow is developed on the basis of a self-consistent model of fractal continuum employing vector local fractional differential operators allied with the Hausdorff derivative. The generalized forms of Green-Gauss and Kelvin-Stokes theorems for fractional calculus are proved. The Hausdorff material derivative is defined and the form of Reynolds transport theorem for fractal continuum flow is obtained. The fundamental conservation laws for a fractal continuum flow are established. The Stokes law and the analog of Darcy's law for fractal continuum flow are suggested. The pressure-transient equation accounting the fractal metric of fractal continuum flow is derived. The generalization of the pressure-transient equation accounting the fractal topology of fractal continuum flow is proposed. The mapping of fluid flow in a fractally permeable medium into a fractal continuum flow is discussed. It is stated that the spectral dimension of the fractal continuum flow ds is equal to its mass fractal dimension D, even when the spectral dimension of the fractally porous or fissured medium is less than D. A comparison of the fractal continuum flow approach with other models of fluid flow in fractally permeable media and the experimental field data for reservoir tests are provided.

  11. A Math Continuum, Part D.

    ERIC Educational Resources Information Center

    Zander, Del; And Others

    Evaluation sheets and developmental checklists, prepared by three special education departments, are provided to facilitate continuous measurement of student progress in elementary school mathematics. One hundred forty-three objectives are given, and each is followed by a continuum-oriented set of worksheet-type pages on mathematics skills. The…

  12. Learner Continuums and Speech Communities.

    ERIC Educational Resources Information Center

    Amastae, Jon

    1981-01-01

    A method for analyzing acquisition-like patterns in the English consonants used by Spanish-English bilinguals is presented which allows a distinction to be made between individual and group phenomena. An analysis of a bilingual community in southern Texas shows that there is a continuum of use of the standard English consonants not occurring in…

  13. The climate continuum revisited

    NASA Astrophysics Data System (ADS)

    Emile-Geay, J.; Wang, J.; Partin, J. W.

    2015-12-01

    A grand challenge of climate science is to quantify the extent of natural variability on adaptation-relevant timescales (10-100y). Since the instrumental record is too short to adequately estimate the spectra of climate measures, this information must be derived from paleoclimate proxies, which may harbor a many-to-one, non-linear (e.g. thresholded) and non-stationary relationship to climate. In this talk, I will touch upon the estimation of climate scaling behavior from climate proxies. Two case studies will be presented: an investigation of scaling behavior in a reconstruction of global surface temperature using state-of- the-art data [PAGES2K Consortium, in prep] and methods [Guillot et al., 2015]. Estimating the scaling exponent β in spectra derived from this reconstruction, we find that 0 < β < 1 in most regions, suggesting long-term memory. Overall, the reconstruction-based spectra are steeper than the ones based on an instrumental dataset [HadCRUT4.2, Morice et al., 2012], and those estimated from PMIP3/CMIP5 models, suggesting the climate system is more energetic at multidecadal to centennial timescales than can be inferred from the short instrumental record or from the models developed to reproduce it [Laepple and Huybers, 2014]. an investigation of scaling behavior in speleothems records of tropical hydroclimate. We will make use of recent advances in proxy system modeling [Dee et al., 2015] and investigate how various aspects of the speleothem system (karst dynamics, age uncertainties) may conspire to bias the estimate of scaling behavior from speleothem timeseries. The results suggest that ignoring such complications leads to erroneous inferences about hydroclimate scaling. References Dee, S. G., J. Emile-Geay, M. N. Evans, Allam, A., D. M. Thompson, and E. J. Steig (2015), J. Adv. Mod. Earth Sys., 07, doi:10.1002/2015MS000447. Guillot, D., B. Rajaratnam, and J. Emile-Geay (2015), Ann. Applied. Statist., pp. 324-352, doi:10.1214/14-AOAS794. Laepple, T

  14. Interplay between the 02+ resonance and the nonresonant continuum of the drip-line two-neutron halo nucleus 22C

    NASA Astrophysics Data System (ADS)

    Ogata, Kazuyuki; Myo, Takayuki; Furumoto, Takenori; Matsumoto, Takuma; Yahiro, Masanobu

    2013-08-01

    The breakup cross section (BUX) of 22C by 12C at 250 MeV/nucleon is evaluated by the continuum-discretized coupled-channels method incorporating the cluster-orbital shell model (COSM) wave functions. Contributions of the low-lying 02+ and 21+ resonances predicted by COSM to the BUX are investigated. The 21+ resonance gives a narrow peak in the BUX, as in usual resonant reactions, whereas the 02+ resonant cross section has a peculiar shape due to the coupling to the nonresonant continuum, i.e., the background-phase effect (BPE). By changing the scattering angle of 22C after the breakup, a variety of shapes of the 02+ resonant cross sections are obtained. The mechanism of the appearance of the sizable BPE in the breakup of 22C is discussed.

  15. Continuum descriptions of cytoskeletal dynamics

    PubMed Central

    2013-01-01

    This tutorial presents an introduction into continuum descriptions of cytoskeletal dynamics. In contrast to discrete models in which each molecule keeps its identity, such descriptions are given in terms of averaged quantities per unit volume like the number density of a certain molecule. Starting with a discrete description for the assembly dynamics of cytoskeletal filaments, we derive the continuity equation, which serves as the basis of many continuum theories. We illustrate the use of this approach with an investigation of spontaneous cytoskeletal polymerization waves. Such waves have by now been observed in various cell types and might help to orchestrate cytoskeletal dynamics during cell spreading and locomotion. Our analysis shows how processes at the scale of single molecules, namely, the nucleation of new filaments and filament treadmilling, can lead to the spontaneous appearance of coherent traveling waves on scales spanning many filament lengths. For readers less familiar with calculus, we include an informal introduction to the Taylor expansion. PMID:24565412

  16. Differential Complexes in Continuum Mechanics

    NASA Astrophysics Data System (ADS)

    Angoshtari, Arzhang; Yavari, Arash

    2015-04-01

    We study some differential complexes in continuum mechanics that involve both symmetric and non-symmetric second-order tensors. In particular, we show that the tensorial analogue of the standard grad-curl-div complex can simultaneously describe the kinematics and the kinetics of motion of a continuum. The relation between this complex and the de Rham complex allows one to readily derive the necessary and sufficient conditions for the compatibility of displacement gradient and the existence of stress functions on non-contractible bodies.We also derive the local compatibility equations in terms of the Green deformation tensor for motions of 2D and 3D bodies, and shells in curved ambient spaces with constant curvatures.

  17. Continuum representations of cellular solids

    SciTech Connect

    Neilsen, M.K.

    1993-09-01

    Cellular materials consist of interconnected struts or plates which form cells. The struts or plates are constructed from a variety of metals, polymers, ceramics and wood products. Cellular materials are often used in impact limiters for shipping containers to protect the contents from accidental impact events. These materials exhibit a variety of complex behavior when subjected to crushing loads. This research focuses on the development of continuum representations of cellular solids that can be used in the finite element analysis of shipping container accidents. A significant portion of this work is the development of a new methodology to relate localized deformations to appropriate constitutive descriptions. This methodology provides the insight needed to select constitutive descriptions for cellular solids that capture the localized deformations that are observed experimentally. Constitutive relations are developed for two different cellular materials, aluminum honeycomb and polyurethane foam. These constitutive relations are based on plasticity and continuum damage theories. Plasticity is used to describe the permanent deformation exhibited by both aluminum honeycomb and polyurethane foam. Continuum damage is needed to capture the change in elastic parameters due to cracking of the polyurethane cell wall materials. The new constitutive description of polyurethane foam is implemented in both static and dynamic finite element codes, and analytical and numerical predictions are compared with available experimental data.

  18. Continuum radiation in planetary magnetospheres

    NASA Technical Reports Server (NTRS)

    Kurth, W. S.

    1991-01-01

    With the completion of the Voyager tour of the outer planets, radio and plasma wave instruments have executed the first survey of the wave spectra of Earth, Jupiter, Saturn, Uranus, and Neptune. One of the most notable conclusions of this survey is that there is a great deal of qualitative similarity in both the plasma wave and radio wave spectra from one magnetosphere to the next. In particular, in spite of detailed differences, most of the radio emissions at each of the planets have been tentatively classified into two primary categories. First, the most intense emissions are generally associated with the cyclotron maser instability. Second, a class of weaker emissions can be found at each of the magnetospheres which appears to be the result of conversion from intense electrostatic emissions at the upper hybrid resonance frequency into (primarily) ordinary mode radio emission. It is this second category, often referred to as nonthermal continuum radiation, which we will discuss in this review. We review the characteristics of the continuum spectrum at each of the planets, discuss the source region and direct observations of the generation of the emissions where available, and briefly describe the theories for the generation of the emissions. Over the past few years evidence has increased that the linear mode conversion of electrostatic waves into the ordinary mode can account for at least some of the continuum radiation observed. There is no definitive evidence which precludes the possibility that a nonlinear mechanism may also be important.

  19. 77 FR 45367 - Continuum of Care Homeless Assistance Grant Application; Continuum of Care Application

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-07-31

    ... URBAN DEVELOPMENT Continuum of Care Homeless Assistance Grant Application; Continuum of Care Application... subject proposal. Pre-established communities, called Continuums of Care (CoC), will complete the Exhibit 1 of the Continuum of Care Homeless Assistance application which collects data about the...

  20. Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation

    SciTech Connect

    Mayhall, Nicholas J.; Head-Gordon, Martin

    2014-07-28

    An approximation to the spin-flip extended configuration interaction singles method is developed using a second-order perturbation theory approach. In addition to providing significant efficiency advantages, the new framework is general for an arbitrary number of spin-flips, with the current implementation being applicable for up to around 4 spin-flips. Two new methods are introduced: one which is developed using non-degenerate perturbation theory, spin-flip complete active-space (SF-CAS(S)), and a second quasidegenerate perturbation theory method, SF-CAS(S){sub 1}. These two approaches take the SF-CAS wavefunction as the reference, and then perturbatively includes the effect of single excitations. For the quasidegenerate perturbation theory method, SF-CAS(S){sub 1}, the subscripted “1” in the acronym indicates that a truncated denominator expansion is used to obtain an energy-independent down-folded Hamiltonian. We also show how this can alternatively be formulated in terms of an extended Lagrangian, by introducing an orthonormality constraint on the first-order wavefunction. Several numerical examples are provided, which demonstrate the ability of SF-CAS(S) and SF-CAS(S){sub 1} to describe bond dissociations, singlet-triplet gaps of organic molecules, and exchange coupling parameters for binuclear transition metal complexes.

  1. Electron collisions with Fe-peak elements: Forbidden transitions between the low lying valence states 3d{sup 6}, 3d{sup 5}4s, and 3d{sup 5}4p of Fe III

    SciTech Connect

    McLaughlin, B.M. . E-mail: b.mclaughlin@qub.ac.uk; Scott, M.P.; Sunderland, A.G.; Noble, C.J.; Burke, V.M.; Ramsbottom, C.A.; Reid, R.H.G.; Hibbert, A.; Bell, K.L.; Burke, P.G.

    2007-01-15

    Effective collision strengths are presented for the Fe-peak element Fe III at electron temperatures (T {sub e} in degrees Kelvin) in the range 2 x 10{sup 3} to 1 x 10{sup 6}. Forbidden transitions results are given between the 3d{sup 6}, 3d{sup 5}4s, and the 3d{sup 5}4p manifolds applicable to the modeling of laboratory and astrophysical plasmas.

  2. Modeled changes in extreme wave climates in the Pacific Ocean during the 21st century and implications for low-lying U.S. and U.S.-affiliated atoll islands

    NASA Astrophysics Data System (ADS)

    Shope, J. B.; Storlazzi, C. D.; Erikson, L. H.; Hegermiller, C.

    2014-12-01

    . As most atoll islets accrete during large wave events, decreasing wave heights during other seasons may inhibit atoll islet accretion such that the low-lying islets may not be able to keep up with projected sea-level rise.

  3. The Continuum and Current Controversies in the USA.

    ERIC Educational Resources Information Center

    Taylor, Steven J.

    2001-01-01

    This article reviews policy developments in deinstitutionalization and community inclusion in North America, specifically the United States. It begins with a critique of the continuum concept and the associated principle of the least restrictive environment. Past and current controversies surrounding deinstitutionalization are then examined.…

  4. Continuum Theory of Retroviral Capsids

    NASA Astrophysics Data System (ADS)

    Nguyen, T. T.; Bruinsma, R. F.; Gelbart, W. M.

    2006-02-01

    We present a self-assembly phase diagram for the shape of retroviral capsids, based on continuum elasticity theory. The spontaneous curvature of the capsid proteins drives a weakly first-order transition from spherical to spherocylindrical shapes. The conical capsid shape which characterizes the HIV-1 retrovirus is never stable under unconstrained energy minimization. Only under conditions of fixed volume and/or fixed spanning length can the conical shape be a minimum energy structure. Our results indicate that, unlike the capsids of small viruses, retrovirus capsids are not uniquely determined by the molecular structure of the constituent proteins but depend in an essential way on physical constraints present during assembly.

  5. The Continuum of Pharmacist Prescriptive Authority.

    PubMed

    Adams, Alex J; Weaver, Krystalyn K

    2016-09-01

    Recently momentum has been building behind pharmacist prescriptive authority for certain products such as oral contraceptives or naloxone. To some, prescriptive authority by pharmacists represents a departure from the traditional role of pharmacists in dispensing medications. Nearly all states, however, currently enable pharmacist prescriptive authority in some form or fashion. The variety of different state approaches makes it difficult for pharmacists to ascertain the pros and cons of different models. We leverage data available from the National Alliance of State Pharmacy Associations (NASPA), a trade association that tracks pharmacy legislation and regulations across all states, to characterize models of pharmacist prescriptive authority along a continuum from most restrictive to least restrictive. We identify 2 primary categories of current pharmacist prescriptive authority: (1) collaborative prescribing and (2) autonomous prescribing. Collaborative prescribing models provide a broad framework for the treatment of acute or chronic disease. Current autonomous prescribing models have focused on a limited range of medications for which a specific diagnosis is not needed. Approaches to pharmacist prescriptive authority are not mutually exclusive. We anticipate that more states will pursue the less-restrictive approaches in the years ahead. PMID:27307413

  6. The Nuclear Three-Body Continuum

    NASA Astrophysics Data System (ADS)

    Brune, Carl R.

    2001-04-01

    Experiments in the three-nucleon (3N) continuum provide important insights into the underlying nuclear forces, as theoretical calculations of 3N systems using realistic nucleon-nucleon (NN) and 3N interactions are now routinely possible. This talk will focus on experimental results at low energies, below ≈ 50 MeV. Measurements of p-d and n-d elastic scattering are generally in agreement with theoretical predictions, with the exception of large discrepancies found for the polarization observables Ay and iT_11. Studies of breakup reactions, such as n+darrow n+n+p, offer greater flexibility in the final state kinematics, providing additional sensitivity to quantities such as NN scattering lengths and perhaps to 3N forces. Some possibilities for future experiments will also be discussed.

  7. Human Mobility in a Continuum Approach

    PubMed Central

    Simini, Filippo; Maritan, Amos; Néda, Zoltán

    2013-01-01

    Human mobility is investigated using a continuum approach that allows to calculate the probability to observe a trip to any arbitrary region, and the fluxes between any two regions. The considered description offers a general and unified framework, in which previously proposed mobility models like the gravity model, the intervening opportunities model, and the recently introduced radiation model are naturally resulting as special cases. A new form of radiation model is derived and its validity is investigated using observational data offered by commuting trips obtained from the United States census data set, and the mobility fluxes extracted from mobile phone data collected in a western European country. The new modeling paradigm offered by this description suggests that the complex topological features observed in large mobility and transportation networks may be the result of a simple stochastic process taking place on an inhomogeneous landscape. PMID:23555885

  8. Hybrid discrete/continuum algorithms for stochastic reaction networks

    SciTech Connect

    Safta, Cosmin Sargsyan, Khachik Debusschere, Bert Najm, Habib N.

    2015-01-15

    Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker–Planck equation. The Fokker–Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components. The numerical construction at the interface between the discrete and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. The performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.

  9. Hybrid discrete/continuum algorithms for stochastic reaction networks

    NASA Astrophysics Data System (ADS)

    Safta, Cosmin; Sargsyan, Khachik; Debusschere, Bert; Najm, Habib N.

    2015-01-01

    Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker-Planck equation. The Fokker-Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components. The numerical construction at the interface between the discrete and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. The performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.

  10. Hybrid discrete/continuum algorithms for stochastic reaction networks

    SciTech Connect

    Safta, Cosmin; Sargsyan, Khachik; Debusschere, Bert; Najm, Habib N.

    2014-10-22

    Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker-Planck equation. The Fokker-Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components to avoid negative probability values. The numerical construction at the interface between the discrete and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. As a result, the performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.

  11. Hybrid discrete/continuum algorithms for stochastic reaction networks

    DOE PAGESBeta

    Safta, Cosmin; Sargsyan, Khachik; Debusschere, Bert; Najm, Habib N.

    2014-10-22

    Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker-Planck equation. The Fokker-Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components to avoid negative probability values. The numerical construction at the interface between the discretemore » and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. As a result, the performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.« less

  12. Conductivity of continuum percolating systems

    NASA Astrophysics Data System (ADS)

    Stenull, Olaf; Janssen, Hans-Karl

    2001-11-01

    We study the conductivity of a class of disordered continuum systems represented by the Swiss-cheese model, where the conducting medium is the space between randomly placed spherical holes, near the percolation threshold. This model can be mapped onto a bond percolation model where the conductance σ of randomly occupied bonds is drawn from a probability distribution of the form σ-a. Employing the methods of renormalized field theory we show to arbitrary order in ɛ expansion that the critical conductivity exponent of the Swiss-cheese model is given by tSC(a)=(d-2)ν+max[φ,(1-a)-1], where d is the spatial dimension and ν and φ denote the critical exponents for the percolation correlation length and resistance, respectively. Our result confirms a conjecture that is based on the ``nodes, links, and blobs'' picture of percolation clusters.

  13. Continuum Fitting HST QSO Spectra

    NASA Technical Reports Server (NTRS)

    Tytler, David; Oliversen, Ronald J. (Technical Monitor)

    2002-01-01

    The Principal Component Analysis (PCA) method which we are using to fit and describe QSO spectra relies upon the fact that QSO continuum are generally very smooth and simple except for emission and absorption lines. To see this we need high signal-to-noise (S/N) spectra of QSOs at low redshift which have relatively few absorption lines in the Lyman-a forest. We need a large number of such spectra to use as the basis set for the PCA analysis which will find the set of principal component spectra which describe the QSO family as a whole. We have found that too few HST spectra have the required S/N and hence we need to supplement them with ground based spectra of QSOs at higher redshift. We have many such spectra and we have been working to make them suitable for this analysis. We have concentrated on this topic since 12/15/01.

  14. Isomeric States and Collective Excitations of Heaviest Nuclei

    NASA Astrophysics Data System (ADS)

    Adamian, G. G.; Antonenko, N. V.; Jolos, R. V.; Kuzmina, A. N.; Malov, L. A.; Shirikova, N. Yu.; Sushkov, A. V.

    2013-03-01

    The isotopic dependence of two-quasiparticle isomeric states in Fm and No is treated. An α-decay chain through the isomeric states of super-heavy nuclei is demonstrated. The excitation energies and the structure of the low lying states with Kπ = 0‒ 1‒ 2‒ are calculated with the quasiparticle phonon model.

  15. Single attosecond pulse generation via continuum wave packet interference

    NASA Astrophysics Data System (ADS)

    Zhou, Shengpeng; Yang, Yujun; Ding, Dajun

    2016-07-01

    A single attosecond pulse generation via continuum-continuum interference is investigated theoretically by exposing a single-electron atom in a femtosecond laser field with the intensity in over-the-barrier ionization regime. We show that the ground state of the atom is depleted in such intense laser field and the high-order harmonics (HHG) via continuum to continuum coherence are generated. In a few-cycle monochromatic laser field (5 fs/800 nm, 1.2×1016 W cm-2), a single attosecond pulse with duration of 49 as is obtained from the HHG. With a two-color laser field combined by 1200 nm (8 fs/7.5×1015 W cm-2) and 800 nm (5 fs/1.0×1016 W cm-2), a shorter single pulse with duration of 29 as can further be produced by changing the relative carrier envelope phase of two laser pulses as a result of controlling the electronic quantum path in the intense electric field. Our results also show that a short single attosecond pulse can be generated in a wide range of the relative carrier envelope phase of the two laser pulses.

  16. Turbulent fluid motion 3: Basic continuum equations

    NASA Technical Reports Server (NTRS)

    Deissler, Robert G.

    1991-01-01

    A derivation of the continuum equations used for the analysis of turbulence is given. These equations include the continuity equation, the Navier-Stokes equations, and the heat transfer or energy equation. An experimental justification for using a continuum approach for the study of turbulence is given.

  17. A continuum model for interconnected lattice trusses

    NASA Technical Reports Server (NTRS)

    Balakrishnan, A. V.

    1992-01-01

    A continuum model for interconnected lattice trusses based on the 1D Timoshenko beam approximation is developed using the NASA-LRC Phase Zero Evolutionary Model. The continuum model dynamics is presented in the canonical wave-equation form in a Hilbert space.

  18. Pt{sub 3}Au and PtAu clusters: Electronic states and potential energy surfaces

    SciTech Connect

    Dai, D.; Balasubramanian, K.

    1994-03-15

    We carried out complete active space multiconfiguration self-consistent-field calculations followed by multireference singles+doubles configuration interaction with the Davidson correction which included up to 3.55 million configurations employing relativistic effective core potentials on Pt{sub 3}+Au and PtAu clusters. Four low-lying electronic states were identified for Pt{sub 3}+Au. The {sup 2}{ital A}{sub 2} electronic state ({ital C}{sub 3{ital v}}) was found to be the ground state of Pt{sub 3}Au. Spin--orbit effects were found to be significant. We also computed six low-lying electronic states of PtAu and four low-lying electronic states of PtAu{sup +}. The 5/2 ({sup 2}{Delta}) and 0{sup +}({sup 1}{Sigma}{sup +}) states were found to be the ground states of PtAu and PtAu{sup +}, respectively.

  19. Non compact continuum limit of two coupled Potts models

    NASA Astrophysics Data System (ADS)

    Vernier, Éric; Lykke Jacobsen, Jesper; Saleur, Hubert

    2014-10-01

    We study two Q-state Potts models coupled by the product of their energy operators, in the regime 2 < Q ⩽ 4 where the coupling is relevant. A particular choice of weights for the square lattice is shown to be equivalent to the integrable a_3(2) vertex model. It corresponds to a selfdual system of two antiferromagnetic Potts models, coupled ferromagnetically. We derive the Bethe ansatz equations and study them numerically for two arbitrary twist angles. The continuum limit is shown to involve two compact bosons and one non compact boson, with discrete states emerging from the continuum at appropriate twists. The non compact boson entails strong logarithmic corrections to the finite-size behaviour of the scaling levels, an understanding of which allows us to correct an earlier proposal for some of the critical exponents. In particular, we infer the full set of magnetic scaling dimensions (watermelon operators) of the Potts model.

  20. Electron-pair excitations and the molecular Coulomb continuum

    SciTech Connect

    Colgan, James

    2009-01-01

    Electron-pair excitations in the molecular hydrogen continuum are described by quantizing rotations of the momentum plane of the electron pair about by the pair's relative momentum. A helium-like description of the molecular pi.Joto double ionization is thus extended to higher angular momenta of the electron pair. A simple three-state superposition is found to account surprisingly well for recent observations of noncoplanar electron-pair, molecular-axis angular distributions.

  1. Continuum methods in lattice perturbation theory

    SciTech Connect

    Becher, Thomas G

    2002-11-15

    We show how methods of continuum perturbation theory can be used to simplify perturbative lattice calculations. We use the technique of asymptotic expansions to expand lattice loop integrals around the continuum limit. After the expansion, all nontrivial dependence on momenta and masses is encoded in continuum loop integrals and the only genuine lattice integrals left are tadpole integrals. Using integration-by-parts relations all of these can be expressed in terms of a small number of master integrals. Four master integrals are needed for bosonic one loop integrals, sixteen in QCD with Wilson or staggered fermions.

  2. Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

    DOE PAGESBeta

    Olson, Derek; Shapeev, Alexander V.; Bochev, Pavel B.; Luskin, Mitchell

    2015-11-16

    Here, we formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Application of a potential-based atomistic model near the defect core enables accurate simulation of the defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the atomistic and continuum force balance equations acting independently in their domains. We prove that the optimization problem is well-posed and establish error estimates.

  3. Self-consistent continuum random-phase approximation calculations of {sup 4}He electromagnetic responses

    SciTech Connect

    De Donno, V.; Co', G.; Anguiano, M.; Lallena, A. M.

    2011-09-15

    We study the electromagnetic responses of {sup 4}He within the framework of the self-consistent continuum random-phase approximation theory. In this approach, the ground-state properties are described by a Hartree-Fock calculation. The single-particle basis constructed in this manner is used in the calculations of the continuum responses of the system. Finite-range interactions are considered in the calculations. We compare our results with photon-absorption cross sections and electron-scattering quasielastic data. From this comparison, and also from the comparison with the results of microscopic calculations, we deduce that our approach describes well the continuum excitation.

  4. Diagnostic Reasoning across the Medical Education Continuum

    PubMed Central

    Smith, C. Scott; Hill, William; Francovich, Chris; Morris, Magdalena; Robbins, Bruce; Robins, Lynne; Turner, Andrew

    2014-01-01

    We aimed to study linguistic and non-linguistic elements of diagnostic reasoning across the continuum of medical education. We performed semi-structured interviews of premedical students, first year medical students, third year medical students, second year internal medicine residents, and experienced faculty (ten each) as they diagnosed three common causes of dyspnea. A second observer recorded emotional tone. All interviews were digitally recorded and blinded transcripts were created. Propositional analysis and concept mapping were performed. Grounded theory was used to identify salient categories and transcripts were scored with these categories. Transcripts were then unblinded. Systematic differences in propositional structure, number of concept connections, distribution of grounded theory categories, episodic and semantic memories, and emotional tone were identified. Summary concept maps were created and grounded theory concepts were explored for each learning level. We identified three major findings: (1) The “apprentice effect” in novices (high stress and low narrative competence); (2) logistic concept growth in intermediates; and (3) a cognitive state transition (between analytical and intuitive approaches) in experts. These findings warrant further study and comparison.

  5. Continuum source tungsten coil atomic fluorescence spectrometry.

    PubMed

    Gu, Jiyan; Donati, George L; Young, Carl G; Jones, Bradley T

    2011-04-01

    A simple continuum source tungsten coil atomic fluorescence spectrometer is constructed and evaluated. The heart of the system is the atomizer: a low-cost tungsten filament extracted from a 150 W light bulb. The filament is resistively heated with a small, solid-state, constant-current power supply. The atomizer is housed in a glass chamber and purged with a 1 L/min flow of a conventional welding gas mixture: 10% H(2)/Ar. A 25 μL sample aliquot is pipetted onto the tungsten coil, the liquid is dried at low current, and then the atomic vapor is produced by applying a current in the range 3.5-5.5 A. The atomization current does not produce temperatures high enough to excite atomic emission. Radiation from a 300 W xenon lamp is focused through the atomic vapor, exciting atomic fluorescence. Fluorescence signals are collected using a hand-held charge-coupled device (CCD) spectrometer. Simultaneous determination of ten elements (Ag, Bi, Cr, Cu, Ga, In, Mg, Mn, and Tl) results in detection limits in the range 0.3 to 10 ng. The application of higher atomization currents (10 A) leads to straightforward detection of atomic emission signals with no modifications to the instrument. PMID:21396184

  6. A continuum three-zone model for swarms.

    PubMed

    Miller, Jennifer M; Kolpas, Allison; Juchem Neto, Joao Plinio; Rossi, Louis F

    2012-03-01

    We present a progression of three distinct three-zone, continuum models for swarm behavior based on social interactions with neighbors in order to explain simple coherent structures in popular biological models of aggregations. In continuum models, individuals are replaced with density and velocity functions. Individual behavior is modeled with convolutions acting within three interaction zones corresponding to repulsion, orientation, and attraction, respectively. We begin with a variable-speed first-order model in which the velocity depends directly on the interactions. Next, we present a variable-speed second-order model. Finally, we present a constant-speed second-order model that is coordinated with popular individual-based models. For all three models, linear stability analysis shows that the growth or decay of perturbations in an infinite, uniform swarm depends on the strength of attraction relative to repulsion and orientation. We verify that the continuum models predict the behavior of a swarm of individuals by comparing the linear stability results with an individual-based model that uses the same social interaction kernels. In some unstable regimes, we observe that the uniform state will evolve toward a radially symmetric attractor with a variable density. In other unstable regimes, we observe an incoherent swarming state. PMID:21800229

  7. Periodic amplitude variations in Jovian continuum radiation

    NASA Astrophysics Data System (ADS)

    Kurth, W. S.; Gurnett, D. A.; Scarf, F. L.

    1986-12-01

    An analysis of periodic variations in the amplitude of continuum radiation near 3 kHz trapped in the Jovian magnetosphere shows structure with periods near both 5 and 10 horus. Contrary to a plausible initial idea, the continuum amplitudes are not organized by the position of the observer relative to the dense plasma sheet. Instead, there seem to be perferred orientations of system III longitude with respect to the direction to the sun which account for the peaks. This implies a clocklike modulation of the continuum radiation intensity as opposed to a searchlight effect. The importance of the dipole longitude solar wind alignment to the amplitude of the continuum radiation implies that the source region of the radiation is near the magnetopause and may indirectly tie the generation of the radio waves to the clocklike modulation of energetic electron fluxes from Jupiter.

  8. Commitment to Quality throughout the Continuum.

    ERIC Educational Resources Information Center

    Gillet, Pamela

    1995-01-01

    This editorial by the president of the Council for Exceptional Children indicates the organization's support of a continuum of special education placements for students with special needs and calls for improving transition of students from one placement to another. (JDD)

  9. Noise scaling in continuum percolating films

    NASA Astrophysics Data System (ADS)

    Garfunkel, G. A.; Weissman, M. B.

    1985-07-01

    Measurements of the scaling of 1/f noise magnitude versus resistance were made in metal films as the metal was removed by sandblasting. This procedure gives an approximate experimental realization of a Swiss-cheese continuum-percolation model, for which theory indicates some scaling properties very different from lattice percolation. The ratio of the resistance and noise exponents was in strong disagreement with lattice-percolation predictions and agreed approximately with simple continuum predictions.

  10. Geometric continuum regularization of quantum field theory

    SciTech Connect

    Halpern, M.B. . Dept. of Physics)

    1989-11-08

    An overview of the continuum regularization program is given. The program is traced from its roots in stochastic quantization, with emphasis on the examples of regularized gauge theory, the regularized general nonlinear sigma model and regularized quantum gravity. In its coordinate-invariant form, the regularization is seen as entirely geometric: only the supermetric on field deformations is regularized, and the prescription provides universal nonperturbative invariant continuum regularization across all quantum field theory. 54 refs.

  11. Angular correlation in the two-electron continuum

    SciTech Connect

    Kheifets, A. S.; Bray, I.

    2006-02-15

    Following absorption of a single photon, angles of simultaneous emission of two electrons from a He(n {sup 1}S) atom become more correlated with increasing n. We find that the strength of this correlation is due to the two-electron continuum of the electron-impact ionization of the He{sup +}(ns) ion. The strength is determined by the width of the momentum profile of the ionic ns state but not the strength of the electron correlation in the He initial state. This can explain the increasing (over He) angular correlation strength found in double photoionization of targets such as Be, Ne, and H{sub 2}.

  12. Coherent population trapping via a continuum with a train of ultrashort pulses

    SciTech Connect

    Kuznetsova, Elena; Kolesov, Roman; Kocharovskaya, Olga

    2006-09-15

    We consider the coherent population trapping effect with a train of ultrashort pulses in a {lambda}-type system with two bound states and a continuum replacing the upper state. Population transfer to the continuum can be totally suppressed provided that the splitting between the bound states is a multiple of the pulse repetition rate. Compared to the traditional case with only two laser fields coupling the bound states to the continuum, CPT with a pulse train allows one to avoid incoherent population losses due to interaction of the fields with 'wrong' transitions, which results in only partial suppression of ionization. A method of suppression of excited-state absorption of pumping radiation in laser crystals, with pumping in the form of the pulse train, is proposed. As a particular example pumping dynamics of a Ti{sup 3+}:YAlO{sub 3} crystal using this technique is numerically analyzed.

  13. The John F. Maher Award Recipient Lecture 2006. The continuum of chronic kidney disease and end-stage renal disease: challenges and opportunities for chronic peritoneal dialysis in the United States.

    PubMed

    Mehrotra, Rajnish

    2007-01-01

    End-stage renal disease (ESRD) patients undergoing renal replacement therapy have a high mortality rate and suffer from considerable morbidity. Degree of nutritional decline, disordered mineral metabolism, and vascular calcification are some of the abnormalities that predict an adverse outcome for ESRD patients. All these abnormalities begin early during the course of chronic kidney disease (CKD), long before the need for maintenance dialysis. Thus, CKD represents a continuum of metabolic and vascular abnormalities. Treatment of these abnormalities early during the course of CKD and a timely initiation of dialysis have the potential of improving patient outcomes. However, the thesis that successful management of these abnormalities will favorably modify the outcomes of dialysis patients remains untested. The proportion of incident USA ESRD patients starting chronic peritoneal dialysis (CPD) has historically been low. Limited physician training and inadequate predialysis patient education appear to underlie the low CPD take-on in the USA. Furthermore, two key changes have occurred in the USA: steep decline in CPD take-on and progressive increase in the use of automated peritoneal dialysis. The decline in CPD take-on has afflicted virtually every subgroup examined and has occurred, paradoxically, when the CPD outcomes in the country have improved. Understanding the reasons for historically low CPD take-on and recent steep declines in utilization may allow the development of plans to reverse these trends. PMID:17299144

  14. Continuum physics: Correlation and fluctuation analysis

    SciTech Connect

    Herskind, B.

    1993-10-01

    It is well known that the main flow of the {gamma}-decay from high spin states passes through the regions of high level density several MeV above the yrast line. Nevertheless, only very limited information about the nuclear structure in this region is available, due to the extremely high complexity of the decay patterns. The new highly efficient {gamma}-spectrometer arrays, GASP, EUROGAM and GAMMASPHERE coming into operation these years, with several orders of magnitude higher selectivity for studying weakly populated states, offers new exiting possibilities also for a much more detailed study of the high spin quasi-continuum. It is of special interest to study the phase transition from the region of discrete regular rotational band structures found close to the yrast line, into the region of damped rotational motion at higher excitation energies and investigate the interactions responsible for the damping phenomena. Some of the first large data-sets to be analyzed are made on residues around e.g. {sup 152}Dy and {sup 168}Yb produced with EUROGAM in Daresbury, UK, in addition to {sup 143}Eu and {sup 182}Pt produced with GASP in Legnaro, Italy. These data-sets will for the first time contain enough counts to allow for a fluctuation analysis of 3-fold coincidence matrixes. The high spatial resolution in a cube of triples make it possible to select transitions from specific configurations using 2 of the detectors and measure the fluctuations caused by the simplicity of feeding the selected configuration by the 3. detector. Thus, weakly mixed structures in the damped region as e.g. superdeformed- or high-K bands are expected to show large fluctuations. Results from these experiments will be discussed.

  15. 34 CFR 300.115 - Continuum of alternative placements.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 34 Education 2 2012-07-01 2012-07-01 false Continuum of alternative placements. 300.115 Section... Continuum of alternative placements. (a) Each public agency must ensure that a continuum of alternative... services. (b) The continuum required in paragraph (a) of this section must— (1) Include the...

  16. Sacrifice Along the Energy Continuum: A Call for Energy Justice

    PubMed Central

    Hernández, Diana

    2016-01-01

    The confluence of energy supply- and demand-side dynamics links vulnerable communities along the spectrum of energy production and consumption. The disproportionate burden borne by vulnerable communities along the energy continuum are seldom examined simultaneously. Yet, from a justice perspective there are important parallels that merit further exploration in the United States and beyond. A first step is to understand links to vulnerability and justice along the energy continuum by way of theoretical constructs and practical applications. The present article posits energy as a social and environmental justice issue and advances our current understanding of the links between energy and vulnerability, particularly in the U.S. context. Drawing on several emerging concepts including, “energy sacrifice zones,” “energy insecurity” and “energy justice,” this article lays a foundation for examining critical sacrifices along the energy continuum. To conclude, four basic rights are proposed as a starting point to achieve recognition and equity for vulnerable populations in the realm of energy. PMID:27053980

  17. Control of density fluctuations in atomistic-continuum simulations of dense liquids.

    PubMed

    Kotsalis, E M; Walther, J H; Koumoutsakos, P

    2007-07-01

    We present a control algorithm to eliminate spurious density fluctuations associated with the coupling of atomistic and continuum descriptions for dense liquids. A Schwartz domain decomposition algorithm is employed to couple molecular dynamics for the simulation of the atomistic system with a continuum solver for the simulation of the Navier-Stokes equations. The lack of periodic boundary conditions in the molecular dynamics simulations hinders the proper accounting for the virial pressure leading to spurious density fluctuations at the continuum-atomistic interface. An ad hoc boundary force is usually employed to remedy this situation. We propose the calculation of this boundary force using a control algorithm that explicitly cancels the density fluctuations. The results demonstrate that the present approach outperforms state-of-the-art algorithms. The conceptual and algorithmic simplicity of the method makes it suitable for any type of coupling between atomistic and continuum descriptions of dense fluids. PMID:17677596

  18. Observations of continuum depression in warm dense matter with x-ray Thomson scattering.

    PubMed

    Fletcher, L B; Kritcher, A L; Pak, A; Ma, T; Döppner, T; Fortmann, C; Divol, L; Jones, O S; Landen, O L; Scott, H A; Vorberger, J; Chapman, D A; Gericke, D O; Mattern, B A; Seidler, G T; Gregori, G; Falcone, R W; Glenzer, S H

    2014-04-11

    Detailed measurements of the electron densities, temperatures, and ionization states of compressed CH shells approaching pressures of 50 Mbar are achieved with spectrally resolved x-ray scattering. Laser-produced 9 keV x-rays probe the plasma during the transient state of three-shock coalescence. High signal-to-noise x-ray scattering spectra show direct evidence of continuum depression in highly degenerate warm dense matter states with electron densities ne>1024  cm-3. The measured densities and temperatures agree well with radiation-hydrodynamic modeling when accounting for continuum lowering in calculations that employ detailed configuration accounting. PMID:24765979

  19. Semianalytic continuum spectra of Type 2 supernovae

    NASA Technical Reports Server (NTRS)

    Montes, Marcos J.; Wagoner, Robert V.

    1995-01-01

    We extend the approximate radiative transfer analysis of Hershkowitz, Linder, & Wagoner (1986) to a more general class of supernova model atmospheres, using a simple fit to the effective continuum opacity produced by lines (Wagoner, Perez, & Vasu 1991). At the low densities considered, the populations of the excited states of hydrogen are governed mainly by photoionization and recombination, and scattering dominates absorptive opacity. We match the asymptotic expressions for the spectral energy density J(sub nu) at the photosphere, whose location at each frequency is determined by a first-order calculation of the deviation of J(sub nu) from the Planck function B(sub nu). The emergent spectral luminosity then assumes the form L(sub nu) = 4 pi(squared)r(squared)(sub *) zeta(squared)B(sub nu)(T(sub p)), where T(sub p)(nu) is the photospheric temperature zeta is the dilution factor, and r(sub *) is a fiducial radius (ultimately taken to be the photospheric radius r(sub p)(nu)). The atmosphere is characterized by an effective temperature T(sub e) (varies as L(sup 1/4)r(sup -1/2)(sub *)) and hydrogen density n(sub H) = dependence of zeta on frequency nu and the parameters T(sub p), r(sub p), and alpha. The resulting understanding of the dependence of the spectral luminosity on observable parameters which characterize the relevant physical conditions will be of particular use in assessing the reliability of the expanding photosphere method of distance determination. This is particularly important at cosmological distances, where no information about the progenitor star will be available. This technique can also be applied to other low-density photosphere.

  20. Self-trapped states in proteins?

    SciTech Connect

    Robert H Austin; Aihua Xie; Lex van der Meer; Michelle D. Shinn; George Neil

    2003-05-14

    We show here that the temperature dependence of the amide I band of myoglobin shows evidence for a low-lying self-trapped state at 6.15 {micro}m. We have conducted a careful set of picosecond pump-probe experiments providing results as a function of temperature and wavelength and show that this low-lying state has a 30 ps lifetime at 50 K, much longer than the relaxation time of the main amide I band at 50 K. Fits of the temperature dependence of thermal occupation of this state yield the result that it lies 280 K below the main amide I band. Since the gap energy of this state is approximately equal to room temperature, this self-trapped state can act as a transient store of vibrational energy at physiological temperatures in biomolecules and can help to direct the path of energy flow in a biomolecule under biological conditions.

  1. Continuum Absorption Coefficient of Atoms and Ions

    NASA Technical Reports Server (NTRS)

    Armaly, B. F.

    1979-01-01

    The rate of heat transfer to the heat shield of a Jupiter probe has been estimated to be one order of magnitude higher than any previously experienced in an outer space exploration program. More than one-third of this heat load is due to an emission of continuum radiation from atoms and ions. The existing computer code for calculating the continuum contribution to the total load utilizes a modified version of Biberman's approximate method. The continuum radiation absorption cross sections of a C - H - O - N ablation system were examined in detail. The present computer code was evaluated and updated by being compared with available exact and approximate calculations and correlations of experimental data. A detailed calculation procedure, which can be applied to other atomic species, is presented. The approximate correlations can be made to agree with the available exact and experimental data.

  2. Defining and testing a granular continuum element

    SciTech Connect

    Rycroft, Chris H.; Kamrin, Ken; Bazant, Martin Z.

    2007-12-03

    Continuum mechanics relies on the fundamental notion of amesoscopic volume "element" in which properties averaged over discreteparticles obey deterministic relationships. Recent work on granularmaterials suggests a continuum law may be inapplicable, revealinginhomogeneities at the particle level, such as force chains and slow cagebreaking. Here, we analyze large-scale Discrete-Element Method (DEM)simulations of different granular flows and show that a "granularelement" can indeed be defined at the scale of dynamical correlations,roughly three to five particle diameters. Its rheology is rather subtle,combining liquid-like dependence on deformation rate and solid-likedependence on strain. Our results confirm some aspects of classicalplasticity theory (e.g., coaxiality of stress and deformation rate),while contradicting others (i.e., incipient yield), and can guide thedevelopment of more realistic continuum models.

  3. Theoretical study on dielectronic recombination of O6+ ions in metastable states

    NASA Astrophysics Data System (ADS)

    Zhao, Li-Bo; Shirai, Toshizo

    2001-11-01

    A computational scheme, based on the theory of the continuum-bound transitions of Bell and Seaton [J. Phys. B 18, 1589 (1985)] and the close-coupling R-matrix approach, has been developed to treat dielectronic recombination (DR) in high-lying resonance-energy regions. This scheme and our presented numerical method to compute DR in low-lying resonance-energy regions [Phys. Rev. A 62, 022706 (2000)] have been applied together to elucidate the experimental spectra of the DR of O6+ ions in the metastable 1s2s 3S and 1s2s 1S states. For comparison, a perturbative theoretical calculation of DR for O6+ has also been accompanied. The reasonable representation of the general dielectronic spectral shape is yielded by both our close-coupling and perturbative calculations. However, both the methods do not reproduce the experimental double-peak structure at ~6-8 eV. This shows that the further investigation on DR of this kind of ions is required both experimentally and theoretically.

  4. Continuum damping of ideal toroidal Alfven eigenmodes

    SciTech Connect

    Zhang, X.D.; Zhang, Y.Z.; Mahajan, S.M.

    1993-08-01

    A perturbation theory based on the two dimensional (2D) ballooning transform is systematically developed for ideal toroidal Alfven eigenmodes (TAEs). A formula, similar to the Fermi golden rule for decaying systems in quantum mechanics, is derived for the continuum damping rate of the TAE; the decay (damping) rate is expressed explicitly in terms of the coupling of the TAE to the continuum spectrum. Numerical results are compared with previous calculations. It is found that in some narrow intervals of the parameter m{cflx {epsilon}} the damping rate varies very rapidly. These regions correspond precisely to the root missing intervals of the numerical solution by Rosenbluth et al.

  5. Hadron resonances with a quark core embedded in the continuum

    SciTech Connect

    Shimizu, Kiyotaka; Takeuchi, Sachiko; Takizawa, Makoto

    2011-05-06

    We investigate the excited baryons and mesons which cannot be described in terms of a simple constituent quark model, such as {Lambda}(1405) and X(3872) as a resonance in a coupled channel hadron-hadron (baryon-meson or meson-meson) scattering with a 'bound state embedded in the continuum' (BSEC). For this purpose, we solve the Lippmann-Schwinger equation including a BSEC in the momentum space. This BSEC is introduced by hand, as a state not originated from a simple baryon-meson or meson-meson system. We assume it comes from the three-quark state or quark-anti quark state and show such a picture can describe the {Lambda}(1405) and X(3872) resonances.

  6. Electron impact excitation of the low-lying 3s[3/2]{sub 1} and 3s{sup ′}[1/2]{sub 1} levels in neon for incident energies between 20 and 300 eV

    SciTech Connect

    Hoshino, M. Murai, H.; Kato, H.; Tanaka, H.; Brunger, M. J.; Itikawa, Y.

    2013-11-14

    Absolute differential cross sections (DCSs) for electron impact of the two lower-lying 3s[3/2]{sub 1} ({sup 3}P{sub 0}) and 3s{sup ′}[1/2]{sub 1} ({sup 1}P{sub 1}) electronic states in neon (Ne) have been determined for eight incident electron energies in the range 20–300 eV. Comparisons between our results and previous measurements and calculations, where possible, are provided with best agreement being found with the recent large-scale B-spline R-matrix computations [O. Zatsarinny and K. Bartschat, Phys. Rev. A 86, 022717 (2012)]. Based on these DCSs at 100, 200, and 300 eV, a generalised oscillator strength analysis enabled us to determine estimates for the optical oscillator strengths of the 3s[3/2]{sub 1} and 3s{sup ′}[1/2]{sub 1} levels. In this case, excellent agreement was found with a range of independent experiments and calculations, giving us some confidence in the validity of our measurement and analysis procedures. Integral cross sections, derived from the present DCSs, were presented graphically and discussed elsewhere [M. Hoshino, H. Murai, H. Kato, Y. Itikawa, M. J. Brunger, and H. Tanaka, Chem. Phys. Lett. 585, 33 (2013)], but are tabulated here for completeness.

  7. Electron impact excitation of the low-lying 3s[3∕2]1 and 3s'[1∕2]1 levels in neon for incident energies between 20 and 300 eV.

    PubMed

    Hoshino, M; Murai, H; Kato, H; Brunger, M J; Itikawa, Y; Tanaka, H

    2013-11-14

    Absolute differential cross sections (DCSs) for electron impact of the two lower-lying 3s[3∕2]1 ((3)P0) and 3s(')[1∕2]1 ((1)P1) electronic states in neon (Ne) have been determined for eight incident electron energies in the range 20-300 eV. Comparisons between our results and previous measurements and calculations, where possible, are provided with best agreement being found with the recent large-scale B-spline R-matrix computations [O. Zatsarinny and K. Bartschat, Phys. Rev. A 86, 022717 (2012)]. Based on these DCSs at 100, 200, and 300 eV, a generalised oscillator strength analysis enabled us to determine estimates for the optical oscillator strengths of the 3s[3∕2]1 and 3s(')[1∕2]1 levels. In this case, excellent agreement was found with a range of independent experiments and calculations, giving us some confidence in the validity of our measurement and analysis procedures. Integral cross sections, derived from the present DCSs, were presented graphically and discussed elsewhere [M. Hoshino, H. Murai, H. Kato, Y. Itikawa, M. J. Brunger, and H. Tanaka, Chem. Phys. Lett. 585, 33 (2013)], but are tabulated here for completeness. PMID:24320268

  8. Hydrologic ramifications of an increased role of wildland fire across the rangeland-dry forest continuum

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The increased role of wildland fire across the rangeland-dry forest continuum in the western United States (US) presents landscape-scale consequences relative runoff and erosion. Much of the Intermountain West now exists in a state in which rangeland and woodland wildfires stimulated by invasive che...

  9. Vibrationally-resolved Photoelectron Spectroscopy of the Model GFP Chromophore Anion Revealing the Photoexcited S-1 State being both Vertically and Adiabatically Bound against the Photodetached D-0 Continuum

    SciTech Connect

    Deng, Shihu; Kong, Xiangyu; Zhang, GuanXin; Yang, Yan; Zheng, Weijun; Sun, Zhenrong; Zhang, De-Qing; Wang, Xue B.

    2014-06-19

    The first excited state of the model green fluorescence protein (GFP) chromophore anion (S1) and its energy level against the electron-detached neutral radical, D0 state are crucial in determining the photophysics and the photo-induced dynamics of GFP. Extensive experimental and theoretical studies, particularly several very recent gas phase investigations concluded that S1 is a bound state in the Franck-Condon vertical region with respect to D0. However, what remains unknown and challenging is if S1 is bound adiabatically, primarily due to lack of accurate experimental measurements, as well as due to close proximity in energy for these two states that even sophisticated high-level ab initio calculations can’t reliably predict. Here, we report a negative ion photoelectron spectroscopy study on the model GFP chromophore anion, the deprotonated p-hydroxybenzylidene-2,3-dimethylimidazolinone anion (HBDI–). Despite the considerable size and low symmetry of the molecule, well resolved vibrational structures were obtained with the 0–0 transition being the most intense peak. The adiabatic (ADE) and vertical detachment energy (VDE) therefore are determined, both to be 2.73 ± 0.01 eV, indicating the detached D0 state is 0.16 eV higher in energy than the photon excited S1 state. The accurate ADE and VDE values and the well-resolved photoelectron spectra reported here provide much needed, robust benchmarks for future theoretical investigations.

  10. A continuum of compass spin models on the honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Zou, Haiyuan; Liu, Bo; Zhao, Erhai; Liu, W. Vincent

    2016-05-01

    Quantum spin models with spatially dependent interactions, known as compass models, play an important role in the study of frustrated quantum magnetism. One example is the Kitaev model on the honeycomb lattice with spin-liquid ground states. Another example is the geometrically frustrated quantum 120° model whose ground state has not been unambiguously established. To generalize the Kitaev model beyond the exactly solvable limit and connect it with other models, we propose a new model, dubbed ``the tripod model,'' which contains a continuum of compass-type models. It not only unifies paradigmatic spin models, but also enables the study of their quantum phase transitions. We obtain the phase diagram of the tripod model numerically by tensor networks in the thermodynamic limit. We show that the ground state of the quantum 120° model has long-range dimer order. Moreover, we find an extended spin-disordered (spin-liquid) phase between the dimer phase and an antiferromagnetic phase. The unification and solution of a continuum of frustrated spin models as outline here may be useful to exploring new domains of other quantum spin or orbital models.

  11. A continuum of compass spin models on the honeycomb lattice

    NASA Astrophysics Data System (ADS)

    Zou, Haiyuan; Liu, Bo; Zhao, Erhai; Liu, W. Vincent

    2016-05-01

    Quantum spin models with spatially dependent interactions, known as compass models, play an important role in the study of frustrated quantum magnetism. One example is the Kitaev model on the honeycomb lattice with spin-liquid (SL) ground states and anyonic excitations. Another example is the geometrically frustrated quantum 120° model on the same lattice whose ground state has not been unambiguously established. To generalize the Kitaev model beyond the exactly solvable limit and connect it with other compass models, we propose a new model, dubbed ‘the tripod model’, which contains a continuum of compass-type models. It smoothly interpolates the Ising model, the Kitaev model, and the quantum 120° model by tuning a single parameter {θ }\\prime , the angle between the three legs of a tripod in the spin space. Hence it not only unifies three paradigmatic spin models, but also enables the study of their quantum phase transitions. We obtain the phase diagram of the tripod model numerically by tensor networks in the thermodynamic limit. We show that the ground state of the quantum 120° model has long-range dimer order. Moreover, we find an extended spin-disordered (SL) phase between the dimer phase and an antiferromagnetic phase. The unification and solution of a continuum of frustrated spin models as outline here may be useful to exploring new domains of other quantum spin or orbital models.

  12. Modal kinematics for multisection continuum arms.

    PubMed

    Godage, Isuru S; Medrano-Cerda, Gustavo A; Branson, David T; Guglielmino, Emanuele; Caldwell, Darwin G

    2015-06-01

    This paper presents a novel spatial kinematic model for multisection continuum arms based on mode shape functions (MSF). Modal methods have been used in many disciplines from finite element methods to structural analysis to approximate complex and nonlinear parametric variations with simple mathematical functions. Given certain constraints and required accuracy, this helps to simplify complex phenomena with numerically efficient implementations leading to fast computations. A successful application of the modal approximation techniques to develop a new modal kinematic model for general variable length multisection continuum arms is discussed. The proposed method solves the limitations associated with previous models and introduces a new approach for readily deriving exact, singularity-free and unique MSF's that simplifies the approach and avoids mode switching. The model is able to simulate spatial bending as well as straight arm motions (i.e., pure elongation/contraction), and introduces inverse position and orientation kinematics for multisection continuum arms. A kinematic decoupling feature, splitting position and orientation inverse kinematics is introduced. This type of decoupling has not been presented for these types of robotic arms before. The model also carefully accounts for physical constraints in the joint space to provide enhanced insight into practical mechanics and impose actuator mechanical limitations onto the kinematics thus generating fully realizable results. The proposed method is easily applicable to a broad spectrum of continuum arm designs. PMID:25969947

  13. An oculomotor continuum from exploration to fixation

    PubMed Central

    Otero-Millan, Jorge; Macknik, Stephen L.; Langston, Rachel E.; Martinez-Conde, Susana

    2013-01-01

    During visual exploration, saccadic eye movements scan the scene for objects of interest. During attempted fixation, the eyes are relatively still but often produce microsaccades. Saccadic rates during exploration are higher than those of microsaccades during fixation, reinforcing the classic view that exploration and fixation are two distinct oculomotor behaviors. An alternative model is that fixation and exploration are not dichotomous, but are instead two extremes of a functional continuum. Here, we measured the eye movements of human observers as they either fixed their gaze on a small spot or scanned natural scenes of varying sizes. As scene size diminished, so did saccade rates, until they were continuous with microsaccadic rates during fixation. Other saccadic properties varied as function of image size as well, forming a continuum with microsaccadic parameters during fixation. This saccadic continuum extended to nonrestrictive, ecological viewing conditions that allowed all types of saccades and fixation positions. Eye movement simulations moreover showed that a single model of oculomotor behavior can explain the saccadic continuum from exploration to fixation, for images of all sizes. These findings challenge the view that exploration and fixation are dichotomous, suggesting instead that visual fixation is functionally equivalent to visual exploration on a spatially focused scale. PMID:23533278

  14. Clinical Integration Managing across the care continuum.

    PubMed

    Karash, Julius A; Larson, Laurie

    2016-06-01

    In the changing world of health care, the traditional boundaries are vanishing and hospitals and others must integrate care within their own organizations, as well as externally, across the care continuum. Here are three approaches to accomplishing just that. PMID:27468454

  15. Parental Involvement to Parental Engagement: A Continuum

    ERIC Educational Resources Information Center

    Goodall, Janet; Montgomery, Caroline

    2014-01-01

    Based on the literature of the field, this article traces a continuum between parental involvement with schools, and parental engagement with children's learning. The article seeks to shed light on an area of confusion; previous research has shown that different stakeholder groups understand "parental engagement" in different ways.…

  16. Continuum treatment of electronic polarization effect.

    PubMed

    Tan, Yu-Hong; Luo, Ray

    2007-03-01

    A continuum treatment of electronic polarization has been explored for in molecular mechanics simulations in implicit solvents. The dielectric constant for molecule interior is the only parameter in the continuum polarizable model. A value of 4 is found to yield optimal agreement with high-level ab initio quantum mechanical calculations for the tested molecular systems. Interestingly, its performance is not sensitive to the definition of molecular volume, in which the continuum electronic polarization is defined. In this model, quantum mechanical electrostatic field in different dielectric environments from vacuum, low-dielectric organic solvent, and water can be used simultaneously in atomic charge fitting to achieve consistent treatment of electrostatic interactions. The tests show that a single set of atomic charges can be used consistently in different dielectric environments and different molecular conformations, and the atomic charges transfer well from training monomers to tested dimers. The preliminary study gives us the hope of developing a continuum polarizable force field for more consistent simulations of proteins and nucleic acids in implicit solvents. PMID:17362100

  17. Continuum treatment of electronic polarization effect

    NASA Astrophysics Data System (ADS)

    Tan, Yu-Hong; Luo, Ray

    2007-03-01

    A continuum treatment of electronic polarization has been explored for in molecular mechanics simulations in implicit solvents. The dielectric constant for molecule interior is the only parameter in the continuum polarizable model. A value of 4 is found to yield optimal agreement with high-level ab initio quantum mechanical calculations for the tested molecular systems. Interestingly, its performance is not sensitive to the definition of molecular volume, in which the continuum electronic polarization is defined. In this model, quantum mechanical electrostatic field in different dielectric environments from vacuum, low-dielectric organic solvent, and water can be used simultaneously in atomic charge fitting to achieve consistent treatment of electrostatic interactions. The tests show that a single set of atomic charges can be used consistently in different dielectric environments and different molecular conformations, and the atomic charges transfer well from training monomers to tested dimers. The preliminary study gives us the hope of developing a continuum polarizable force field for more consistent simulations of proteins and nucleic acids in implicit solvents.

  18. A Multiscale Morphing Continuum Description for Turbulence

    NASA Astrophysics Data System (ADS)

    Chen, James; Wonnell, Louis

    2015-11-01

    Turbulence is a flow physics phenomena invlolving multiple length scales. The popular Navier- Stokes equations only possess one length/time scale. Therefore, extremely fine mesh is needed for DNS attempting to resolve the small scale motion, which comes with a burden of excessive computational cost. For practical application with complex geometries, the research society rely on RANS and LES, which requre turbulence model or subgrid scale (SGS) model for closure problems. Different models not only lead to different results but usually are invalidated on solid physical grounds, such as objectivity and entropy principle.The Morphing Continuum Theory (MCT) is a high-order continuum theory formulated under the framework of thermalmechanics for physics phenomena involving microstructure. In this study, a theoretical perspective for the multiscale nature of the Morphing Continuum Theory is connected with the multiscale nature of turbulence physics. The kinematics, balance laws, constitutive equations and a Morphing Continuum description of turbulence are introduced. The equations were numerically implemented for a zero pressure gradient flat plate. The simulations are compate with the laminar, transitional and turbulence cases.

  19. Aims, Modes, and the Continuum of Discourse.

    ERIC Educational Resources Information Center

    Beale, Walter H.

    A framework for the study of discourse, based on the analysis of three superordinate features of discourse (asymmetry, hierarchy, and continuum), is proposed in this paper. The paper begins by noting the confusion in terminology that exists in the world of composition pedagogy and theory; pointing to the need for a framework for testing,…

  20. 3D holography: from discretum to continuum

    NASA Astrophysics Data System (ADS)

    Bonzom, Valentin; Dittrich, Bianca

    2016-03-01

    We study the one-loop partition function of 3D gravity without cosmological constant on the solid torus with arbitrary metric fluctuations on the boundary. To this end we employ the discrete approach of (quantum) Regge calculus. In contrast with similar calculations performed directly in the continuum, we work with a boundary at finite distance from the torus axis. We show that after taking the continuum limit on the boundary — but still keeping finite distance from the torus axis — the one-loop correction is the same as the one recently found in the continuum in Barnich et al. for an asymptotically flat boundary. The discrete approach taken here allows to identify the boundary degrees of freedom which are responsible for the non-trivial structure of the one-loop correction. We therefore calculate also the Hamilton-Jacobi function to quadratic order in the boundary fluctuations both in the discrete set-up and directly in the continuum theory. We identify a dual boundary field theory with a Liouville type coupling to the boundary metric. The discrete set-up allows again to identify the dual field with degrees of freedom associated to radial bulk edges attached to the boundary. Integrating out this dual field reproduces the (boundary diffeomorphism invariant part of the) quadratic order of the Hamilton-Jacobi functional. The considerations here show that bulk boundary dualities might also emerge at finite boundaries and moreover that discrete approaches are helpful in identifying such dualities.

  1. Structured photoionization continuum of cesium vapor

    NASA Astrophysics Data System (ADS)

    Pichler, Goran; Makdisi, Yacoub; Kokaj, Jahja; Thomas, Nicky; Mathew, Joseph; AMIP Team

    2015-05-01

    We studied absorption spectrum of dense cesium vapor in an all-sapphire cell with a special emphasis on the highly structured photoionization continuum. This continuum appears to be composed of atomic and molecular contributions which can be separated by means of additional superheating of the sapphire cell. This was possible due to the small amount of cesium filling which completely evaporated at temperature of about 450 °C. This enabled the overheating of cesium dimers which almost disappeared at a temperature of 900 °C leaving pure atomic Cs vapor. The analysis of the thermal destruction indicated that the highly structured molecular component of the photoionization continuum can be entirely attributed to cesium dimers. We discuss the possible origin of the structured photoionization continuum as stemming from the absorption process from the ground Cs2 molecule to the doubly excited Cs2** molecule located above the molecular ionization limit Cs2+.The corresponding potential curves are subjected to a mutual interactions and autoionization.

  2. Mentorship: The Education-Research Continuum

    SciTech Connect

    Correll, D

    2008-05-29

    recommendation for learning science stated: 'The Nature of Science includes the scientific world view, scientific methods of inquiry, and the nature of the scientific enterprise'. All three elements of the 'Nature of Science' are pivotal aspects of a research internship under the mentorship of an experienced and trusted advisor. In addition to internships for undergraduates, an important ingredient in realizing 'Science for All' is collaboration involving educators and scientists as they engage science students and the public at large to promote science literacy and to develop the next generation of STEM professionals. The DOE National Laboratories, individually and collectively, form an ideal nexus for nurturing these complementary collaborations. My 'Science for All' experiences at Lawrence Livermore National Laboratory (LLNL) over the last 30 years have spanned pre-college, college, and postdoctoral activities, including mentoring of undergraduate students. Early in my mentoring career, I became aware that undergraduates in particular needed help in answering the question 'what path (or paths) will lead to a challenging and rewarding STEM career'? For many, a successful path included a research internship that would result in expanded skills and training in addition to those received from their academic education. These internship skills were helpful whether the student's next Education-Research Continuum decision was graduate school or STEM employment. My experience at LLNL mirrors that of my colleagues at other DOE National Laboratories--internships with a dedicated mentor provide undergraduates with a unique set of skills that can underpin their future options and serve to improve the number, quality, and successful outcomes of students who enter STEM careers. 'Science for All' can also be found in the goals of 'The America COMPETES Act', which call for renewed efforts to increase investments in scientific research and development, strengthen education, and encourage

  3. Continuum modeling of large lattice structures: Status and projections

    NASA Technical Reports Server (NTRS)

    Noor, Ahmed K.; Mikulas, Martin M., Jr.

    1988-01-01

    The status and some recent developments of continuum modeling for large repetitive lattice structures are summarized. Discussion focuses on a number of aspects including definition of an effective substitute continuum; characterization of the continuum model; and the different approaches for generating the properties of the continuum, namely, the constitutive matrix, the matrix of mass densities, and the matrix of thermal coefficients. Also, a simple approach is presented for generating the continuum properties. The approach can be used to generate analytic and/or numerical values of the continuum properties.

  4. Coherently controlled adiabatic passage to multiple continuum channels

    SciTech Connect

    Thanopulos, Ioannis; Shapiro, Moshe

    2006-09-15

    We present a solution to the multichannel quantum control problem, where selective and complete population transfer from an initial bound state to M energetically degenerate continuum channels is achieved under loss-free conditions. The control is affected by adiabatic passage proceeding via N bound intermediate states, where even in the presence of real loss from these states, the control efficiency remains significant, about 40-50%. We illustrate the viability of the method by computationally controlling the CH{sub 3}(v)+I*({sup 2}P{sub 1/2})<-CH{sub 3}I{yields}CH{sub 3}(v)+I({sup 2}P{sub 3/2}) multichannel photodissociation process.

  5. Manifestation of cluster effects in collective octupole and superdeformed states of heavy nuclei.

    NASA Astrophysics Data System (ADS)

    Shneidman, T. M.; Adamian, G. G.; Antonenko, N. V.; Jolos, R. V.

    2016-06-01

    The effects of reflection-asymmetric deformation on the properties of the low-lying negative-parity collective states and superdeformed states of heavy nuclei are analyzed basing on dinuclear model. The results of consideration of the alternating parity bands in actinides and the superdeformed bands in 60Zn, Pb and Hg isotopes are discussed.

  6. Nucleon-pair states of even-even N =82 isotones

    NASA Astrophysics Data System (ADS)

    Cheng, Y. Y.; Zhao, Y. M.; Arima, A.

    2016-08-01

    In this paper we study low-lying states of five N =82 isotones, 134Te, 136Xe, 138Ba, 140Ce and 142Nd, within the framework of the nucleon-pair approximation (NPA). For the low-lying yrast states of 136Xe and 138Ba, we calculate the overlaps between the wave functions obtained in the full shell-model (SM) space and those obtained in the truncated NPA space, and find that most of these overlaps are very close to 1. Very interestingly and surprisingly, for most of these yrast states, the SM wave functions are found to be well approximated by one-dimensional, optimized pair basis states, which indicates a simple picture of "nucleon-pair states". The positive-parity yrast states with spin J >6 in these nuclei, as well as the 82+ state, are found to be well described by breaking one or two S pair(s) of the 61+ or 62+ state (low-lying, seniority-two, spin-maximum, and positive-parity); similarly, negative-parity yrast states with spin J >9 are well represented by breaking one or two S pair(s) of the 91- state (low-lying, seniority-two, spin-maximum, and negative-parity). It is shown that the low-lying negative-parity yrast states of 136Xe and 138Ba are reasonably described to be one-octupole-phonon excited states. The evolution of the 61+ and 62+ states for the five isotones are also systematically investigated.

  7. Xanadu Is Old, Rugged And Low-lying

    NASA Astrophysics Data System (ADS)

    Wood, Charles; Kirk, R. L.; Stofan, E.; Stiles, B.; Zebker, H.; Ostro, S.; Radebaugh, J.; Lorenz, R. D.; Callahan, P.; Wall, S.

    2007-10-01

    Xanadu was the first surface feature discovered on Titan. It is anomalously bright in the IR, and is also radar bright with unusual physical properties. Xanadu is continent size ( 4000 km wide) with a sharp boundary to the west against the dark dunes of Shangri-La, and less distinct boundaries in other areas. Because of its size and reflectivity it had been proposed that Xanadu is an elevated continent. But it is not. A new topography-from-SAR technique shows that along the T13 Radar swath which completely transects Xanadu, the average topographic elevation is indistinguishable from that of the surrounding terrain. There are many mountains with peaks locally rising up to 1-2 km, but the average elevation of the T13 pass is 200 m +/- 300 m lower than the radius of Titan. The highest point is near the swath center. Photogeologic interpretation suggests that Xanadu slopes to the south; three major river systems begin in the north and flow southward. The lack of significant average elevation means that it is not necessary to create models to explain how Xanadu is dynamically supported. Its eroded-looking terrain, large number of possible eroded impact craters, dune encroachment on its western edge, and apparent detached patches of similar material near its margins all suggest that Xanadu is a relict terrain, currently being disaggregated. The only sign of current activity is the river channels. We speculate that Xanadu was originally a landform of higher elevation (2 km higher if the mountain tops are remnants of an original surface) that has been modified by erosion and/or isostatic adjustment. If the observed river systems have eroded and removed the putative higher terrain there may be significant sediment deposits in the central or southern parts of Xanadu, and/or this material may have been redistributed by winds.

  8. Emission Lines and the High Energy Continuum

    NASA Technical Reports Server (NTRS)

    Green, Paul

    1998-01-01

    Quasars show many striking relationships between line and continuum radiation whose origins remain a mystery. FeII, [OIII], Hbeta, and HeII emission line properties correlate with high energy continuum properties such as the relative strength of X-ray emission, and X-ray continuum slope. At the same time, the shape of the high energy continuum may vary with luminosity. An important tool for studying global properties of Quasi Stellar Objects (QSOs) is the co-addition of data for samples of QSOS. We use this to show that X-ray bright (XB) QSOs show stronger emission lines in general, but particularly from the narrow line region. The difference in the [OIII]/Hbeta ratio is particularly striking, and even more so when blended FeII emission is properly subtracted. Weaker narrow forbidden lines ([OII] and NeV) are enhanced by factors of 2 to 3 in both UV and optical XB composite spectra. The physical origin of these diverse and interrelated correlations has yet to be determined. Unfortunately, many physically informative trends intrinsic to QSOs may be masked by dispersion in the data due to either low signal-to-noise or variability. An important tool for studying global properties of QSOs is the co-addition of data for samples of QSOS. We use this to show that X-ray bright (XB) QSOs show stronger emission lines in general, but particularly from the narrow line region. The difference in the [OIII]/Hbeta ratio is particularly striking, and even more so when blended Fell emission is properly subtracted. Weaker narrow forbidden lines ([OII] and NeV) are enhanced by factors of 2 to 3 in both UV and optical XB composite spectra. We describe a large-scale effort now underway to probe these effects in large samples, using both data and analysis as homogeneous as possible. Using an HST FOS Atlas of QSO spectra, with primary comparison to ROSAT PSPC spectral constraints, we will model the Big Blue Bump, its relationship to luminosity and QSO type, and we will analyze and

  9. Continuum emission in the 1980 July 1 solar flare

    NASA Technical Reports Server (NTRS)

    Zirin, H.; Neidig, D. F.

    1981-01-01

    Comparison of continuum measurements of the July 1, 1980 flare at Big Bear Solar Observatory and Sacramento Peak Observatory show strong blue emission kernels with the ratio of Balmer continuum (Bac):3862 A continuum:continuum above 4275 A to be about 10:5:1. The blue continuum at 3862 A is too strong to be explained by unresolved lines. The Bac intensity was 2.5 times the photosphere and the strongest 3826 A continuum was 2 times the photosphere. The brightest continuum kernel occurred late in the flare, after the hard X-ray peak and related in time to an isolated peak in the 2.2 MeV line, suggesting that that continuum was excited by protons above 20 MeV.

  10. Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX

    NASA Astrophysics Data System (ADS)

    Stewart, D. Scott; Chaudhuri, Santanu; Joshi, Kaushik; Lee, Kiabek

    2015-06-01

    We consider the ignition of a high-pressure gamma-phase of an explosive crystal of RDX which forms during overdriven shock initiation. Molecular dynamics (MD), with first-principles based or reactive force field based molecular potentials, provides a description of the chemistry as an extremely complex reaction network. The results of the molecular simulation is analyzed by sorting molecular product fragments into high and low molecular groups, to represent identifiable components that can be interpreted by a continuum model. A continuum model based on a Gibbs formulation, that has a single temperature and stress state for the mixture is used to represent the same RDX material and its chemistry. Each component in the continuum model has a corresponding Gibbs continuum potential, that are in turn inferred from molecular MD informed equation of state libraries such as CHEETAH, or are directly simulated by Monte Carlo MD simulations. Information about transport, kinetic rates and diffusion are derived from the MD simulation and the growth of a reactive hot spot in the RDX is studied with both simulations that mirror the other results to provide an essential, continuum/atomistic link. Supported by N000014-12-1-0555, subaward-36561937 (ONR).

  11. Mesoscopic and continuum modelling of angiogenesis.

    PubMed

    Spill, F; Guerrero, P; Alarcon, T; Maini, P K; Byrne, H M

    2015-02-01

    Angiogenesis is the formation of new blood vessels from pre-existing ones in response to chemical signals secreted by, for example, a wound or a tumour. In this paper, we propose a mesoscopic lattice-based model of angiogenesis, in which processes that include proliferation and cell movement are considered as stochastic events. By studying the dependence of the model on the lattice spacing and the number of cells involved, we are able to derive the deterministic continuum limit of our equations and compare it to similar existing models of angiogenesis. We further identify conditions under which the use of continuum models is justified, and others for which stochastic or discrete effects dominate. We also compare different stochastic models for the movement of endothelial tip cells which have the same macroscopic, deterministic behaviour, but lead to markedly different behaviour in terms of production of new vessel cells. PMID:24615007

  12. Models of Uranium continuum radio emission

    NASA Technical Reports Server (NTRS)

    Romig, Joseph H.; Evans, David R.; Sawyer, Constance B.; Schweitzer, Andrea E.; Warwick, James W.

    1987-01-01

    Uranium continuum radio emission detected by the Voyager 2 Planetary Radio Astronomy experiment during the January 1986 encounter is considered. The continuum emissions comprised four components (equatorial emissions, anomaly emissions, strong nightside emissions, and weak nightside emissions) associated with different sources. The equatorial emissions appeared most prominently during the days before closest approach and extended from 40 kHz or below to about 120 kHz. The anomaly emissions were seen about 12 hours before closest approach and extended to about 250 kHz. The agreement found between Miranda's phase and strong radio emission at 20.4 kHz, just after closest approach, suggests intense dynamic activity on the Miranda L shell.

  13. Continuum of Collaboration: Little Steps for Little Feet

    ERIC Educational Resources Information Center

    Powell, Gwynn M.

    2013-01-01

    This mini-article outlines a continuum of collaboration for faculty within a department of the same discipline. The goal of illustrating this continuum is showcase different stages of collaboration so that faculty members can assess where they are as a collective and consider steps to collaborate more. The separate points along a continuum of…

  14. Spatiotemporal dynamics of continuum neural fields

    NASA Astrophysics Data System (ADS)

    Bressloff, Paul C.

    2012-01-01

    We survey recent analytical approaches to studying the spatiotemporal dynamics of continuum neural fields. Neural fields model the large-scale dynamics of spatially structured biological neural networks in terms of nonlinear integrodifferential equations whose associated integral kernels represent the spatial distribution of neuronal synaptic connections. They provide an important example of spatially extended excitable systems with nonlocal interactions and exhibit a wide range of spatially coherent dynamics including traveling waves oscillations and Turing-like patterns.

  15. Steering continuum electron dynamics by low-energy attosecond streaking

    NASA Astrophysics Data System (ADS)

    Geng, Ji-Wei; Xiong, Wei-Hao; Xiao, Xiang-Ru; Gong, Qihuang; Peng, Liang-You

    2016-08-01

    A semiclassical model is developed to understand the electronic dynamics in the low-energy attosecond streaking. Under a relatively strong infrared (IR) pulse, the low-energy part of photoelectrons initialized by a single attosecond pulse (SAP) can either rescatter with the ionic core and induce interferences structures in the momentum spectra of the ionized electrons or be recaptured into the Rydberg states. The Coulomb potential plays essential roles in both the electron rescattering and recapturing processes. We find that by changing the time delay between the SAP and the IR pulse, the photoelectrons yield or the population of the Rydberg states can be effectively controlled. The present study demonstrates a fascinating way to steer the electron motion in the continuum.

  16. Continuum and line emission of flares on red dwarf stars

    NASA Astrophysics Data System (ADS)

    Morchenko, E.; Bychkov, K.; Livshits, M.

    2015-06-01

    The emission spectrum has been calculated of a homogeneous pure hydrogen layer, which parameters are typical for a flare on a red dwarf. The ionization and excitation states were determined by the solution of steady-state equations taking into account the continuum and all discrete hydrogen levels. We consider the following elementary processes: electron-impact transitions, spontaneous and induced radiative transitions, and ionization by the bremsstrahlung and recombination radiation of the layer itself. The Biberman-Holstein approximation was used to calculate the scattering of line radiation. Asymptotic formulae for the escape probability are obtained for a symmetric line profile taking into account the Stark and Doppler effects. The approximation for the core of the H- α line by a Gaussian curve has been substantiated.

  17. The emission line - continuum connection in galaxies

    NASA Astrophysics Data System (ADS)

    Sodre, Laerte; Albernaz-Sirico, Ana Carolina

    2015-08-01

    Star-forming galaxies with a blue continuum tend to present prominent emission lines, whereas in red galaxies emission lines are associated mostly to nuclear activity or to certain stellar populations, like post-AGB stars. In this work we have used tools of machine learning to investigate how theemission line equivalent widths of galaxies are related to their optical continuum. From the analysis of a sample of high S/N spectra of SDSS/DR9 we show that indeed it is possible to estimate with good accuracy the equivalent width of the most intense emission lines from galaxy continuum information only for star-forming galaxies and AGNs (LINERS and Seyfer 2 emitters) by using simple relationships (linear and/or polynomial models) between the EWs and the relative flux at certain wavelengths. An important motivation for this work is to produce realistic spectra to test the data reduction pipelines of the new generation of galaxy surveys, like J-PAS and PFS/SuMIRe.

  18. Lattice Boltzmann algorithm for continuum multicomponent flow.

    PubMed

    Halliday, I; Hollis, A P; Care, C M

    2007-08-01

    We present a multicomponent lattice Boltzmann simulation for continuum fluid mechanics, paying particular attention to the component segregation part of the underlying algorithm. In the principal result of this paper, the dynamics of a component index, or phase field, is obtained for a segregation method after U. D'Ortona [Phys. Rev. E 51, 3718 (1995)], due to Latva-Kokko and Rothman [Phys. Rev. E 71 056702 (2005)]. The said dynamics accord with a simulation designed to address multicomponent flow in the continuum approximation and underwrite improved simulation performance in two main ways: (i) by reducing the interfacial microcurrent activity considerably and (ii) by facilitating simulational access to regimes of flow with a low capillary number and drop Reynolds number [I. Halliday, R. Law, C. M. Care, and A. Hollis, Phys. Rev. E 73, 056708 (2006)]. The component segregation method studied, used in conjunction with Lishchuk's method [S. V. Lishchuk, C. M. Care, and I. Halliday, Phys. Rev. E 67, 036701 (2003)], produces an interface, which is distributed in terms of its component index; however, the hydrodynamic boundary conditions which emerge are shown to support the notion of a sharp, unstructured, continuum interface. PMID:17930175

  19. A Continuum Theory of Thermal Transpiration

    NASA Astrophysics Data System (ADS)

    Bielenberg, James; Brenner, Howard

    2003-11-01

    A rational, continuum mechanical description is given for the pressure drop that develops in a closed capillary tube subject to an imposed temperature gradient. This phenomenon, termed thermal transpiration, has been experimentally demonstrated in systems at vanishing Knudsen numbers, yet no purely continuum mechanical description has, until now, been given. Previous hybrid solutions (dating back to Maxwell in 1879) have utilized the classical, incompressible flow equations along with molecularly derived slip boundary conditions. This solution approach will be briefly discussed and shown to be dynamically consistent yet energetically flawed. Subsequently, we will apply a novel reformulation of continuum-mechanics and -thermodynamics, which clearly distinguishes between the Lagrangian (tracer) and the barycentric velocities, to generate a solution for the thermal pressure drop developed in a closed system. Explicitly, the phenomena at hand will be shown to be entirely analogous to Poiseuille flow in tube, albeit with the tacit recognition that the ``flow'' we are speaking of is defined in a dynamic sense rather than in the more traditional, kinematic mass-flux based sense. This solution will be show to be free of ad hoc parameters, consistent with experimental results, and in accordance with classical macroscopic thermodynamics. Beyond its purely scientific importance, this phenomenon may find applications in the emerging area of micro-fluidic pumping.

  20. Bipotential continuum models for granular mechanics

    NASA Astrophysics Data System (ADS)

    Goddard, Joe

    2014-03-01

    Most currently popular continuum models for granular media are special cases of a generalized Maxwell fluid model, which describes the evolution of stress and internal variables such as granular particle fraction and fabric,in terms of imposed strain rate. It is shown how such models can be obtained from two scalar potentials, a standard elastic free energy and a ``dissipation potential'' given rigorously by the mathematical theory of Edelen. This allows for a relatively easy derivation of properly invariant continuum models for granular media and fluid-particle suspensions within a thermodynamically consistent framework. The resulting continuum models encompass all the prominent regimes of granular flow, ranging from the quasi-static to rapidly sheared, and are readily extended to include higher-gradient or Cosserat effects. Models involving stress diffusion, such as that proposed recently by Kamrin and Koval (PRL 108 178301), provide an alternative approach that is mentioned in passing. This paper provides a brief overview of a forthcoming review articles by the speaker (The Princeton Companion to Applied Mathematics, and Appl. Mech. Rev.,in the press, 2013).