... Abstract : Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell ...
DTIC Science & Technology
There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) predicts low-lying levels in p-shell nuclei. It is a chall...
National Technical Information Service (NTIS)
The ab initio no-core shell model (NCSM) is extended to include a realistic three-body interaction in calculations for p-shell nuclei. They present results of first applications using the Argonne V8' nucleon-nucleon (NN) potential and the Tucson-Melbourne...
... Abstract : The results of ab initio calculations based on the density-functional method and using the norm-conserving pseudopotentials for the ...
such as H2 (see ref. 11 and references therein), to the best of our knowledge, the only quantum-chemical ab as an Advance Article on the web 16th April 2009 DOI: 10.1039/b822262b By means of non-perturbative ab initio antiaromatic rings with less than one hundred carbon atoms. I. Introduction The full ab ...
E-print Network
Ab initio calculations of valence shell ionization potentials have shown that orbital relaxation and correlation differences usually make contributions of comparable magnitude. In marked contrast to this observation is the situation for deep core ionizati...
The rotational mechanism of the NH{sub 4}{sup +} ion in water is analyzed by using both semiempirical (AM1) and ab initio (6-31G* SCF level) methods. AM1 predicts rapid rotation at any degree of first solvent shell hydration from n = 1-6. These results are considered artifactual since AM1 favors ion-water structures of a type not found ...
Energy Citations Database
There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to ...
DOE Information Bridge
Results of ab initio Hartree-Fock calculations are presented for the nine-coordination-shell cluster Be{sub 69}. Binding energy, ionization potential, electrical field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments of charge, and Mulliken populations are reported for several electronic states. ...
Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell doublet reaction: HNO + NO right arrow N2O + OH. (I) This reaction is thought to be Important in the sustained combustion of...
We outline two complementary approaches based on the no core shell model (NCSM) and present recent results. In the ab initio approach, nuclear properties are evaluated with two-nucleon (NN) and three-nucleon interactions (TNI) derived within effective field theory (EFT) based on chiral perturbation theory (ChPT). Fitting two available ...
We outline the ab initio no core shell model and present recent results. Nuclear properties are evaluated with two-nucleon (NN) and three-nucleon interactions (TNI) derived within effective field theory (EFT) based on chiral perturbation theory (ChPT). Fitting two available parameters of the TNI generates good descriptions of light ...
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
State-of-the-art, calibrated ab initio quantum chemical calculations have been performed to obtain accurate structures, energies, and vibrational frequencies of the lowest singlet states of HNS and NSH, which are closed-shell states. Enthalpies of formati...
We develop and apply an ab-initio approach to nuclear structure. Starting with the NN interaction, that fits two-body scattering and bound state data, and adding a theoretical NNN potential, we evaluate nuclear properties in a no-core approach. For presen...
This contribution reviews a number of applications of the ab initio no-core shell model (NCSM) within nuclear physics and beyond. We will highlight a nuclear-structure study of the A = 12 isobar using a chiral NN + 3NF interaction. In the spirit of this workshop we will also mention the new development of the NCSM formalism to describe ...
NASA Astrophysics Data System (ADS)
Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell ...
We demonstrate the existence of multiple converging sequences in the ab initio no-core shell model. By examining the underlying theory of effective operators, we expose the physical foundations for the alternative pathways to convergence. This leads us to propose a revised strategy for evaluating effective interactions for A-body ...
... Title : Chalcopyrite Magnetic Semiconductors: An Ab-Initio Study of Their Structural, Electronic and Magnetic Properties. ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... COMPENDIUM OF AB INITIO CALCULATIONS ...
... Accession Number : ADA219907. Title : An Ab Initio Study of the Geometry and Rotational Barrier of 4- Phenylimidazole. ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Calculations of the ...
... Title : Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. ...
... Title : AB Initio Quantum Chemical Investigations of Solubilities in Supercritical Solutions. Descriptive Note : Conference Paper,. ...
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) predicts low-lying levels in p-shell nuclei. It is a challenging task to ...
The authors present a newly developed, ab-initio, self-consistent procedure for predictive calculations of electronic and related properties of ferroelectric materials. Known as the Bagayoko, Zhao, and Williams (BZW) procedure, this approach resolves the long-standing disagreement between experimental and theoretical conduction bands, in general, and band gaps, in particular, ...
Simulations of the tetravalent group IV metal ions, Ge(IV), Sn(IV), and Pb(IV), in aqueous solution were performed using ab initio quantum mechanical charge field molecular dynamics (QMCF MD). The process of hydrolysis, which occurred for each of the metal ions, was analyzed in terms of the time evolution of solvent configuration. Several important factors ...
PubMed
We perform coupled-cluster and diffusion Monte Carlo calculations of the energies of circular quantum dots up to 20 electrons. The coupled-cluster calculations include triples corrections and a renormalized Coulomb interaction defined for a given number of low-lying oscillator shells. Using such a renormalized Coulomb interaction brings the coupled-cluster calculations with ...
Ab initio theoretical investigations of the dynamics and thermodynamics of a compressed Ne crystal performed using a model that explicitly takes account of the deformation of the electronic shells in the dipole approximation are presented. A dynamical matrix based on a non-empirical short-range repulsive potential and integration over ...
Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point
NASA Technical Reports Server (NTRS)
There has been significant progress in the ab initio approaches to the structure of light nuclei. One such method is the ab initio no-core shell model (NCSM). Starting from realistic two- and three-nucleon interactions this method can predict low-lying levels in p-shell ...
We construct effective 2- and 3-body Hamiltonians for the p-shell by performing 12{h_bar}{Omega} ab initio no-core shell model (NCSM) calculations for A=6 and 7 nuclei and explicitly projecting the many-body Hamiltonians onto the 0{h_bar}{Omega} space. We then separate these effective Hamiltonians into 0-, 1- and ...
We discuss the motivation, theory, and formulation of the ab initio No-Core Shell Model (NCSM). In this method the effective Hamiltonians are derived microscopically from realistic nucleon-nucleon (NN) and theoretical three-nucleon (NNN) potentials, as a function of the finite harmonic-oscillator (HO) basis space. We present converged ...
We discuss the motivation, theory, and formulation of the ab initio No-Core Shell Model (NCSM). In this method the effective Hamiltonians are derived microscopically from realistic nucleon-nucleon (NN) and theoretical three-nucleon (NNN)potentials, as a function of the finite harmonic-oscillator (HO) basis space. We present converged ...
Substantial progress has been made with ab initio relativistic computations of atomic inner-shell energy levels and properties of few-electron ions. A relativistic calculation fo inner-shell ionization by slow protons has been very successful. Threshold-e...
The No Core Shell Model (NCSM) is an ab initio method for calculating the properties of light nuclei, up to about A = 20, in which all A nucleons are treated as being active. It is difficult to go to larger A values due to the rapid grow of the basis spaces required in order to obtain converged results. In this presentation we briefly ...
The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, ...
Absolute cross sections have been determined following single neutron knockout reactions from 10Be and 10C at intermediate energy. Nucleon density distributions and bound-state wave function overlaps obtained from both variational Monte Carlo (VMC) and no core shell model (NCSM) ab initio calculations have been incorporated into the ...
Absolute cross sections have been determined following single neutron knockout reactions from {sup 10}Be and {sup 10}C at intermediate energy. Nucleon density distributions and bound-state wave function overlaps obtained from both variational Monte Carlo (VMC) and no core shell model (NCSM) ab initio calculations have been incorporated ...
Absolute cross sections have been determined following single neutron knockout reactions from Be10 and C10 at intermediate energy. Nucleon density distributions and bound-state wave function overlaps obtained from both variational Monte Carlo (VMC) and no core shell model (NCSM) ab initio calculations have been incorporated into the ...
Final report for a research program in theoretical nuclear physics to develop methods and computer programs to perform ab initio calculations for light nuclei ranging from Helium to Oxygen. The method employed is based effective interaction theory within the framework of the shell model. The principal accomplishments were: (1) ...
The structure and reactions of light nuclei represent fundamental and formidable challenges for microscopic theory based on realistic strong interaction potentials. Several ab initio methods have now emerged that provide nearly exact solutions for some nuclear properties. The ab initio no core ...
We demonstrate the feasibility of using classical atomistic simulations, i.e.�molecular dynamics and molecular statics, to study the piezoelectric properties of ZnO using core-shell interatomic potentials. We accomplish this by reporting the piezoelectric constants for ZnO as calculated using two different classical interatomic core-shell potentials: ...
We demonstrate the feasibility of using classical atomistic simulations, i.e. molecular dynamics and molecular statics, to study the piezoelectric properties of ZnO using core-shell interatomic potentials. We accomplish this by reporting the piezoelectric constants for ZnO as calculated using two different classical interatomic core-shell potentials: that ...
We describe the development and application of the ab initio No-Core shell Model, in which the effective Hamiltonians are derived microscopically from realistic, high-quality nucleon-nucleon (NN) potentials plus various realistic three-nucleon (NNN) potentials, as a function of the finite harmonic-oscillator (HO) basis space. For ...
An aqueous glycine solution is studied with ab initio molecular dynamics to investigate the structural aspects of the different solvation shells within the zwitterion and their impact on the infrared spectrum. The individual contributions to the total IR spectrum from glycine and solvation water are decomposed systematically using the ...
Advances achieved during recent years in model and ab initio descriptions of fission of metal clusters are reviewed. We focus on developments in ab initio treatment of the electronic subsystem within the jellium background model, as well as on applications of potential energy surface analysis to determining the ...
Recently, charge radii and ground-state electromagnetic moments of Li and Be isotopes were measured precisely. We have performed large-scale ab initio no-core shell model calculations for these isotopes using high-precision nucleon-nucleon potentials. The isotopic trends of our computed charge radii and quadrupole and magnetic-dipole ...
Recently, charge radii and ground-state electromagnetic moments of Li and Be isotopes were measured precisely. We have performed large-scale ab initio no-core shell model calculations for these isotopes using high-precision nucleon-nucleon potentials. Our computed charge radii, quadrupole and magnetic-dipole moments are in a good ...
We discuss the no-core shell model approach, an ab initio method with effective Hamiltonians derived from realistic nucleon-nucleon (NN) potentials as a function of the finite harmonic-oscillator (HO) basis space. We present results for three and four nucleon systems in model spaces that include up to 50{Dirac_h}{Omega} and 18{bar ...
Ab initio, POL-CI calculations on the barriers to hydrogen migration in the title compounds are reported. For C/sub 2/H/sub 3/, C/sub 2/H/sub 5/, and CH/sub 3/CH the predicted barriers are 57, 46, and 53 kcal/mol, respectively. For the first two molecules barriers to C-H bond cleavage are also calculated and found to be lower than the migration barriers. A ...
We report preliminary large scale ab initio calculations of ground and excited states of {sup 16}O using quantum chemistry inspired coupled cluster methods and realistic two-body interactions. By using the renormalized Hamiltonians obtained with a no-core G-matrix approach, we obtain the virtually converged results at the level of two-body interactions. ...
An ab initio study of the doping of alkali halide crystals (AX: A=Li, Na, K,Rb; X=F, Cl, Br, I) by ns2 anions (Ag- and Cu-) is presented. Large activeclusters with 179 ions embedded in the surrounding crystalline lattice areconsidered in order to describe properly the lattice relaxation induced by theintroduction of substitutional impurities. In all the ...
The ab initio No-Core Shell Model (NCSM) has recently been expanded to include nucleon-nucleon (NN) and three-nucleon (3N) interactions at the three-body cluster level. Here it is used to predict binding energies and spectra of p-shell nuclei based on realistic NN and 3N interactions. It is shown that 3N force ...
... AB-INITIO SIMULATION OF a/2110> ... 4. TITLE AND SUBTITLE AB-INITIO SIMULATION OF a/2110> SCREW DISLOCATIONS γ-TiAl 5c. ...
... ADP012740 TITLE: Ab Initio Study on Spin Polarization of III-V Compound Tips ... Ab initio study on spin polarization of III-V compound tips ...
Ab initio electronic structure methods can supplement CALPHAD in two major ways for subsequent applications to stability in complex alloys. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The o...
...with this part. The certificate shall be void ab initio for those vehicles causing the...issued, and the certificate may be deemed void ab initio. (C) The manufacturer...with this part. The certificate shall be void ab initio for those vehicles causing...
Code of Federal Regulations, 2010
The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. Above all nuclear scattering and reactions, which require the solution of the many-body quantum-mechanical problem in the continuum, represent an extraordinary theoretical as well as computational challenge for ab ...
The hydration structure of the isoelectronic Au(I) and Hg(II) ions was determined by means of ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations. The two hydrates proved as very labile but entirely different in their structural features. While Hg(II) forms two distinct hydration shells, Au(I) is ...
... ADP023770. Title : ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper. ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... of Molecular Modelling and Ab initio Molecular ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : New AB Initio Based Density ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Development of Ab-initio Multibody ...
... Ab initio Energies Calculated Using 3 ... of the Transition States (TS ... Descriptors : *TRANSITIONS, *MOLECULES, COMPUTATIONS, COMPARISON ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : An Ab Initio Study of Solid ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : An AB Initio Study of Dimethyl ...
... Accession Number : ADA523968. Title : Ab-initio Simulations of Molten Ni Alloys. Descriptive Note : Journal article (preprint). ...
... Title : Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys. Descriptive Note : Conference paper (preprint). ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab-Initio Molecular Dynamics Simulations ...
... We carried out ab-initio quantum chemical calculations on these energetic cyclic ethers and generated the electrostatic molecular potential contour ...
Ab initio quantum chemical techniques have been used to investigate weakly bund complexes of H20 and SO2. An energy gradient program was used to ...
NASA Website
... Accession Number : ADA351780. Title : Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions. Descriptive Note : Final rept. ...
... Ab initio study on atomic structures and physical properties of CdSe quantum nanodots ... Figure 2. Diagram of covered nanodots. ...
... Title : Ab Initio Study on Atomic Structures and Physical Properties of CdSe Quantum Nanodots. Descriptive Note : Final rept. ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : Ab Initio Study of the Structure ...
... Rydberg I 'Flu state. Demoulin and Jungen (1974) used an ab initio quantum chemical approach, but only at the SCF level ...
... moment has been cancelled a priori for the electronic transition as a function of R(CC), using ab initio quantum chemical techniques including state ...
... from federally funded research, testing and training ... and agencies for Research Development Test and Evaluation ... Title : Ab Initio Study of Ultracold ...
1 AB INITIO STUDIES ON HEXAVALENT PHOSPHORUS COMPOUNDS Ashley L. Wilson* Aberdeen High School Aberdeen, Maryland 21001 ...
... Accession Number : ADA436055. Title : Ab Initio Studies on Hexavalent Phosphorus Compounds. Descriptive Note : Conference paper. ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : Ab Initio Relativistic Study of ...
... Accession Number : ADA440631. Title : Ab Initio Quantum Chemical Study of Electron Transfer in Carboranes. Descriptive Note : Journal article. ...
... Accession Number : ADA270577. Title : Ab Initio Potential Energy Surface for the H + OCS Reaction. Descriptive Note : Final rept. ...
... [2"- ARMY RESEARCH LABORATORY [C Ab Initio Potential Energy Surface for H + OCS Reactions: Extended Basis Sets ...
... Results of this study substantiate findings from an earlier quantum chemical study using a lower ... for (I) and (II) based on the earlier ab initio study. ...
... Ab initio direct trajectory simulation on hydrogen atom transfer in 7-azaindole in the electronic excited state with assist of water molecules ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab Initio Direct Trajectory Simulation on ...
... Title : Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields: trans-2,3 ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Ab Initio Calculation of Intermolecular ...
... from federally funded research, testing and training ... agencies for Research Development Test and Evaluation ... Title : AB Initio Propagator Theory of ...
The four-times positively charged zirconium ion in aqueous solution was simulated, using an ab initio quantum mechanical charge field molecular dynamics approach. As no hydrolysis reaction occurred during the simulation time of 10 ps, the target of this study was the evaluation of the structure and dynamics of the monomeric hydrated zirconium(iv) ion. The ...
The No Core Shell Model (NCSM) has been successful in describing the properties of light nuclei, A <= 16, starting from the fundamental interactions among the A nucleons, but it is currently difficult to extend the NCSM to heavier nuclei, because of the extremely large model spaces involved in the calculations. We present a new procedure, based on performing two unitary ...
Towards microscopic calculations of nuclear reaction rates Thomas Neff Nuclear Physics Introduction Nuclear Physics in Astrophysics III, 03/29 � realistic NN interaction fitted to phase shifts � NNN-Core Shell Model) #12;Reactions with ab initio Methods Introduction Nuclear Physics in Astrophysics III, 03
Auger and Coster--Kronig transition probabilities have been calculated ab initio relativistically from perturbation theory, for frozen orbitals, in the Dirac--Hartree--Slater approach. Results in the j-j coupling scheme are tabulated for > or =22 elements with atomic numbers 18< or =Z< or =96.
We report on applications of the ab initio, no-core shell model with the primary goal of achieving an accurate description of nuclear structure and reactions from the fundamental inter-nucleon interactions. We show that realistic two-nucleon interactions are inadequate to describe the low-lying structure of {sup 10}B, and that ...
We report on large-scale applications of the ab initio, no-core shell model with the primary goal of achieving an accurate description of nuclear structure from the fundamental inter-nucleon interactions. In particular, we show that realistic two-nucleon interactions are inadequate to describe the low-lying structure of {sup 10}B, and ...
Ab initio LCAO-MO-SCF calculations of the lowest singlet sigma plus states of BeNe and BeAr showed that the systems were both repulsive. Population analyses indicated that there was only a very small amount of Pi electron density transferred from the rare...
Both the no-core shell model and the effective interaction hyperspherical harmonic approaches are applied to the calculation of different response functions to external electromagnetic probes, using the Lorentz integral transform method. The test is performed on the four-body nuclear system, within a simple potential model. The quality of the agreement in the various cases is ...
Auger and Coster-Kroing transition probabilities have been calculated ab initio relativistically from perturbation theory, for frozen orbitals, in the Dirac-Hartree-Slater approach. Results in the j-j coupling scheme are tabulated for 22 elements with ato...
red). The fluorescence signal shown in the bottom panel is split into the dye (red) and dot (blue, assemblies of QDs with photosen- siting dyes maximize production of singlet oxygen, thereby Corresponding- ated using self-assembled aggregates of tetrapyrrole dyes and small (3�10 nm) QDs covered by ligands
In sharp contrast to molecules, electronic states of clusters with an excited intermediate-shell electron can efficiently decay via an intermolecular Coulombic mechanism. Explicit examples are presented using large scale {ital ab initio} propagator calculations. The mechanism is illustrated and its generality is stressed. {copyright} ...
. into chemical models of the circumstellar envelope surrounding the carbon star IRC]10216 and the dark cloud TMC IRC]10216. In dark clouds, typical ratios of the cyclic versus the linear isomer are near unity, but decrease to 0.2 ^ 0.1 around the carbon star. In particular, the circumstellar shell of IRC]10216 contains
We report on an ab initio calculation of the {sup 4}He total photo-absorption cross section using two- and three-nucleon interactions based upon chiral effective field theory. The microscopic treatment of the continuum problem is achieved using the Lorentz integral transform method, applied within the no-core shell model approach.
We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole
Ab initio calculations are used to construct an analytical many-body potential for Pb(2+)He(n) and Pb(+)He(n) clusters which accounts for non pairwise additive interactions. The potential surface reproduces the global minima for cluster sizes ranging from n = 1 to n = 16 obtained from explicit ab initio ...
The authors study the photodissociation reactions of pyrrole and N-methylpyrrole using first-principles molecular dynamics. The first excited state is described with restricted open-shell Kohn-Sham theory. They find a small barrier in the excited state potential energy surface. The possibility of energy redistribution near the Franck-Condon region leads to two different ...
We report the microscopic origins of the anomalously suppressed beta decay of C14 to N14 using the ab initio no-core shell model with the Hamiltonian from the chiral effective field theory including three-nucleon force terms. The three-nucleon force induces unexpectedly large cancellations within the p shell ...
We have investigated the electronic and magnetic properties of Fe, Co, and Ni nanowires encapsulated in carbon nanotubes (CNTs) using spin polarized ab initio calculation. The incorporated systems with hollow region between the nanowire and the C shell have the enhanced magnetic moments compared to the ferromagnetic nanowires tightly ...
No-core shell model (NCSM) calculations using ab initio effective interactions are very successful in reproducing experimental nuclear spectra. The main theoretical approach is the use of effective operators, which include correlations left out by the truncation of the model space to a numerically tractable size. We review recent ...
This article presents a detailed discussion on medium effect on ionic S(N)2 reactions. Ion pairing and the first solvation shell play the main role on reactivity. Ab initio calculations are used to show that a combination of apolar molecular cavity with polar hydroxyl groups can have catalytic effects on these reactions. The present ...
Ab initio calculations using SCF approach for and analysis of results of investigation of the electronic structure of the clusters RAn+:[L]k with rare earths or actinides were carried out for the clusters in solids and liquids. Theoretical results for the electronic structure, radial integrals and energy of X- ray lines are presented for AC ions with ...
Synergistic synchrotron x-ray absorption experiments using imaging magnetic microspectroscopy, x-ray magnetic circular dichroism, and ab initio calculations on FeCr alloys reveal that the Cr content strongly influences the ferromagnetic microstructure and the Fe magnetic moments. The Cr local structure resolved by extended x-ray absorption fine structure ...
Potassium ion in water plays a very important role in chemistry and biology. In this paper, we investigated the hydration structure and coordination of K(+) solvation in water at 300 and 450 K using ab initio Car-Parrinello molecular dynamics. The K(+)-oxygen radial distribution function indicated that the perturbation of K(+) on the water structure is ...
We extend the ab initio no-core shell model/resonating-group method (NCSM/RGM) to projectile-target binary-cluster states where the projectile is a deuteron. We discuss the formalism in detail and give algebraic expressions for the integration kernels. Using a soft similarity-renormalization-group evolved chiral nucleon-nucleon ...
Following atomic photoionization, the abrupt change in potential can lead to secondary ionization of an outer-shell electron in a phenomenon known as shake-off, a process which gives rise to the asymmetric K? profile and satellite lines. Investigation of chemical effects and relativistic quantum mechanics requires a theoretical determination of these satellite intensities; ...
The stability of the B2 CuxFe1?x Al phases and the energy of defect formation are studied using ab initio band calculations. For B2 CuxFe1?x Al alloys, vacancies in the 3d-metal sublattice and configurations with the minimum number of Fe-Cu bonds in the first coordination shell (including Fe antisite defects, which have a high local ...
Ab initio quantum mechanical calculations on small hydration complexes involving the nitrate anion are reported. The self-consistent field method with accurate basis sets has been applied to compute completely optimized equilibrium geometries, vibrational frequencies, thermochemical parameters, and stable site labilities of complexes involving 1, 2, and 3 ...
