... [2"- ARMY RESEARCH LABORATORY [C Ab Initio Potential Energy Surface for H + OCS Reactions: Extended Basis Sets ...

The H + CO --> HCO reaction has been characterized with correlation consistent basis sets at five

-body mul- tipartitioning perturbation theory MPPT ,9 which seems to be more adequate for the description. Ab initio finite-field MPPT transition dipole moment functions obtained with the two atomic basis ( em PSZ ) and KN--Ref. 7 ( em KN ); b ab initio calculated in the present work FF-MPPT, ...

The detailed molecular structure of methyl phosphonate, the simplest phosphorus ester, was determined by ab initio quantum-chemical calculations in a variety of basis sets. Computed properties include the optimized structure, dipole moment, number and rel...

Ab initio quantum chemical techniques are used to investigate covalently-bonded and hydrogen-bonded species that may be important intermediates in the reaction of hydroxyl and hydroperoxyl radicals. Stable structures of both types are identified. Basis se...

(either ab initio methods or basis sets) for electronic structure calculations, and a graph theory procedure for identifying instantaneous molecular fragment identities...

The objective of this research was to investigate fundamental aspects of the fracture and deformation behavior of ordered intermetallic aerospace alloys on the basis of the ab-initio determination of the parameters needed for further (1) model theoretical...

The unimolecular decay lifetimes of several vibrational states of HN2 are determined on the basis of

� � � SBOP +44 +10 786 796 EDTB -45 +16 416 432 MBPP: mixed-basis pseudopotential method CPMD: Car of this boundary using the ab initio, density functional theory based, mixed-basis pseudopotential method [39- denum and niobium. First, the ab initio ...

Through the use of a molecular pseudopotential method, we determine the a approximate magnitudes of errors that result when electron affinity determinations of polar negative ions are made through ab initio calculations in which the use of a given basis set yields inappropriate values for permanent and induced dipole moments of the ...

A classical Lennard-Jones potential is derived from a fit to the ab initio energies obtained from an all-electron mixed-basis calculation for methane in zeolite LTA. The potential predicts the heat of adsorption, adsorption isotherm, and self-diffusivity of methane in excellent agreement with experiment. This study suggests, for the ...

... Ab-initia calculati'r."! using a 6-31G(d) basis set confirm the semiempirical results for the f-,toride and chloride systems. BEST AVAILBLE COPY 14. ...

Ab initio calculations using extended basis sets are presented for the potential energy surface (PES) of H + OCS. There are two major reaction channels on the PES; Reaction (I) is H(2S) + OCS(1(Sigma)) yields OH(2(Pi)) + CS(1(Sigma)), and Reaction (II) is...

The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shift and chemical shift anisotr...

... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...

A unified summary is presented of the mathematical approach developed by McDowell for employing perturbation theory to correct for basis-set incompleteness in ab initio SCF calculations. Revised expressions for the corrections to the wavefunction both in ...

In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemical features and real-world processes are feasible. For this reason we describe the relevant developments in ab initio ...

Research completed during the period 1 Feb. 1990 - 28 Feb. 1994 is summarized in the following included papers: 'Ab Initio Statistical Mechanics of Structural Phase Transition'; 'Ab Initio Molecular Dynamics: Analytically Continued Energy Functionals and Insights into Iterative Solutions'; 'Ab ...

Both ab initio MO--LCAO--SCF and the electron-gas (or Gordon--Kim) methods have been used to compute the intermolecular potential (Phi) of N/sub 2/ molecules for seven different N/sub 2/--N/sub 2/ orientations. The ab initio calculations were carried out using a (4s3p) contracted Gaussian basis ...

We have calculated molecular geometries and electric polarizabilities for small cadmium selenide clusters. Our calculations were performed with conventional ab initio and density functional theory methods and Gaussian-type basis sets especially designed for (CdSe)(n). We find that the dipole polarizability per atom converges rapidly to ...

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 f...

An approach is presented for the evaluation of the two distinct types of one-electron integrals arising from the ab initio pseudopotentials introduced by Kahn and Goddard. The integrals are shown to reduce to a sum over products of angular and radial integrals, the latter being approximated by power and asymptotic series combined with appropriate recursion ...

Ab-initio study of zone centre phonons in rare-earth hexaborides, MB6, has been made using self-consistent density functional method based on norm-conserving pseudo-potentials and numerical atomic orbitals as basis set. Calculated values of zone centre phonons are in fair agreement with the experimental results.

Results of ab initio molecular orbital calculations are reported for complexes of eleven anions with a water molecule. Optimized geometries obtained with the 6-31G(d) basis set were used in calculations including diffuse functions and the correlation energy. The present structural and energetic results complement and extend ...

The GaAs(100) surface is modeled by using atomic clusters in order to study the effects of passivation with sulfur. Both the Ga- and the As-terminated surfaces are tied off with S atoms in a 2 {times} 1 reconstruction. The most stable structure is established on the basis of ab initio Hartree-Fock calculations. It is found that after ...

We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for ...

We calculate ab initio values of tight-binding parameters for the f- electron metal Ce and various phases of Si, from local-density functional one-electron Hamiltonian and overlap matrix elements. Our approach allows us to unambiguously test the validity of the common minimal basis and two-center approximations as well as to determine ...

Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted mult...

In this work, the structure of symmetric N2O3 was investigated using ab initio methods. Bond lengths and bond angles were determined using the 6-31 G* and the 6-311 G* basis sets using both SCF and MP2 theory. At the highest level of theory considered in ...

The structures of Al sub 2 F sub 7- and Al sub 2 Cl sub 7- have been investigated using ab initio molecular orbital theory including the effects of polarization functions in the basis sets. The Al sub 2 F sub 7- ion has a linear or nearly linear Al-F-Al b...

Ab initio SCF-MO calculations were performed to obtain a torsional potential function for the HONO molecule. Calculations were made for the cis and trans conformations with the STO-3G, 4-31G, 6-31G*, 4-31G and 6-31G** basis sets. Complete geometry optimiz...

... 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 ...

Theoretically determined frequencies and absorption intensities are reported for the vibrational spectrum of the covalent HOOOH and hydrogen bonded HO---HOO intermediates that may form in the reaction of the hydroxyl and hydroperoxyl radicals. Basis sets ...

The wavefunction and Hamiltonian matrix for hypothetical PO2(-) (isoelectronic with SO2) have been obtained from ab initio SCF calculations using a minimum basis set of Slater orbitals augmented with the important P3d orbitals (exponent 1.1). The charges ...

The energy difference between silaethylene (H2Si=CH2) and methylsilylene (SiHMe) has been determined with ab initio quantum chemical techniques. Large basis sets and a variety of methods for the inclusion of electron correlation effects have been employed...

The role of various interfaces in deformation and fracture behavior of two phase TiAl-Ti(sub 3)Al alloys is analyzed on the basis of the specific interfacial and surface energies determined from ab initio calculations. The propensity of twinning observed ...

.M. is the incumbent of the Helen and Milton A. Kimmelman Career Development Chair. This research was supported consistent basis sets for molecular calculations,'' in Encyclopedia of Computational Chemistry, edited by P

We discuss the application of the finite-element (FE) method to large-scale ab initio electronic-structure calculations in solids. The approach can be understood as an expansion method which uses a strictly local, piecewise-polynomial basis. Because the basis is polynomial in nature, the method is completely ...

Ab initio calculations of the electronic structure of Hn- and Hn+ clusters have been carried out using accurate Gaussian basis sets and with levels of theory up to fourth-order perturbation theory (MP4) and single and double excitation configuration inter...

Ab initio electronic structure calculations are performed to support and to help interpret the experimental work reported in the proceeding manuscript. The CCSD(T) approach, in conjunction with a large basis set, is used to compute spectroscopic constants...

A method is outlined for the calculation of photoionization cross sections representing the initial state by a minimal basis set STO NG wavefunction and the final state by the plane wave approximation. Numberical results for several small molecules compar...

Molecular orbital calculations have been carried out on a sequence of HXYPOH molecules with X and Y = H, CH, NH2, OH, OCH3, and F. The molecular structures are predicted with the STO-2G* basis set. For the prediction of energies of isomerization to XYPOH ...

The molecular structures of all stable conformations of phosphinic, phosphonic, and phosphoric acid have been computed by employing complete geometry optimization in a variety of basis sets. Phosphinic acid, the species with the fewest torsional degrees o...

The principles that form the basis of all quantum mechanics were first introduced in 1926 by Schroedinger. Since that time these principles have been extended to become the framework of the theory used today. Although the simplicity of the theory cannot b...

The ability of simple levels of ab initio molecular orbital theory to describe with reasonable accuracy the energetics of isotopic exchange processes is demonstrated. Three levels of ab initio molecular orbital theory have been surveyed. The first two levels are single-determinant Hartree-Foch methods utilizing the ...

Recent accurate observations [1] of collision-induced absorption (CIA) in the nitrogen and oxygen fundamentals pointed at the existence of the minimum in its integrated intensity temperature variation. This work aims at simulation of the CIA intensity in N2 using quantum chemical complete potential energy and dipole surfaces for N2-N2 system. The absolute magnitude of CIA intensity was found to be ...

Ab initio calculations have been performed at the SCF level in the STO-3G, 3-21G, and 6-31G* basis sets on a variety of benzenoid and nonbenzenoid aromatic hydrocarbons, ranging from benzene to coronene. It is shown that (1) the enthalpy changes for homodesmic reactions involving only benzenoid aromatics can be computed accurately in ...

The quadratic, cubic and semi-diagonal quartic force field of propene has been calculated at the MP2 level of theory employing a basis set of triple-? quality. A semi-experimental equilibrium structure has been derived from experimental ground state rotational constants and rovibrational interaction parameters calculated from the ab ...

Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point

Using the coreless Hartree-Fock (CHF) pseudopotential approach we have generated pseudopotentials for the atoms K through Zn. Atomic calculations indicate that excitation energies and orbital energies using these pseudopotentials are in excellent agreement with ab initio Hartree-Fock calculations. Optimized small basis sets for use ...

The comprehensive study of the ab initio pair potentials and prediction of properties for acetonitrile and methanol [J. Chem. Phys. 116, 7627 (2002), preceding paper] is extended to examine the vapor-liquid equilibria of their mixture. An ab initio pair interaction potential is developed for the ...

We report a highly correlated multireference configuration interaction calculation of the near-equilibrium potential energy surface of ozone using a large correlation consistent basis set. Three-dimensional analytical expressions are obtained for the potential energy and dipole moment functions using least-squares fits to ab initio ...

We present a combined computational and experimental study on structural and electric properties of recently synthesized heteroaromatic dyes and their simple aggregates. Ab initio and density functional theory calculations are carried out to investigate ground state and excited state properties along with their modulation induced by the solvent described ...

Conformations of trimethoxymethylsilane were studied using matrix isolation infrared spectroscopy and ab initio computations. Trimethoxymethylsilane was trapped in both argon and nitrogen matrixes using heated nozzle effusive sources and a supersonic jet source, in an effort to alter the conformational population in the matrix. Ab ...

In this paper it is shown that the complex Shavitt functions Fn(z) can be interpolated in the same way as the real Shavitt functions Fn(x) in electronic structure theory. This greatly accelerates the evaluation of exchange integrals in a mixed Gaussian and plane-wave basis. Together with other approximations reported previously this extends applications of ...

The nature of intermolecular interactions between aromatic amino acid residues has been investigated by a combination of molecular dynamics and ab initio methods. The potential energy surface of various interacting pairs, including tryptophan, phenilalanine, and tyrosine, was scanned for determining all the relevant local minima by a combined molecular ...

Results from several commonly used approximate methods of evaluating electrostatic interactions have been compared to the rigorous, nonexpanded electrostatic energies at both uncorrelated and correlated levels of theory. We examined a number of energy profiles for both hydrogen bonded and stacked configurations of the nucleic acid base pairs. We found that the penetration effects play an extremely ...

{ital Ab initio} Dirac-Fock calculations of {ital PT}-odd interactions in TlF are reported which employ large sets of kinetically balanced Gaussian basis functions. Revised estimates are reported of bounds on the value of the electric dipole moment of the proton, d{sub p} , the tensor-pseudotensor coupling constant, C{sub T} , and the ...

We present a direct ab initio dynamics study on the kinetics of the hydrogen exchange of methane with a zeolite model. Dynamical calculations are based on the canonical variational transition state theory plus multidimensional semiclassical tunneling corrections. The reaction path information needed for rate calculations was computed by using a nonlocal ...

Courses in computational chemistry are increasingly common at the undergraduate level. Excellent user-friendly programs, which make the execution of ab initio calculations quite simple, are available. However, there is a danger that the underlying SCF procedure (usually coupled with contracted Gaussian atomic orbital basis sets) can ...

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + di...

Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions ...

From the basis of ab initio calculations, we have extensively studied the two only known uranyl peroxides, studtite (UO4�4H2O) and metasdudtite (UO4�2H2O) , which appear as important alteration products of wet oxidation of nuclear waste. For these compounds, the calculated enthalpy of formation is in good agreement with ...

Refined ab initio calculations on the dehydration and decarboxylation mechanisms of formic acid in the gaseous state above 670/sup 0/C are presented, taking into account the effect of electron correlation on both the geometries and energies of the different stationary points. The classical barrier heights of the two processes are much more affected by the ...

The total energy of a grain boundary in a transition metal is calculated in an {ital ab} {ital initio} manner. Such calculations are now feasible using a plane-wave basis set provided that an optimally convergent pseudopotential is used. The investigation focuses on resolving two competing atomic models for the {Sigma}=5 (001) twist ...

Recently presented nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials, semiempirical core polarization potentials and energy-optimized valence basis sets for the elements Hg to Rn have been applied in molecular calculations on selected hydrides of mercury through astatine and the fluorides of radon. ...

The results of ab initio slab calculations of surface relaxations, rumplings and charge distribution for the different terminations of the MgF2 (011) and (111) polar surfaces are presented and discussed. We have employed the computer code CRYSTAL with the Gaussian basis set and the hybrid B3PW exchange-correlation functional. Despite ...

The stability of He in hcp-Ti was studied using ab initio method based on density functional theory. The results indicate that a single He atom prefers to occupy the tetrahedral site rather than the octahedral site. The interaction of He defects with Ti atoms has been used to explain the relative stabilities of He point defects in hcp-Ti. The relative ...

An acceleration mechanism of silane plasma chemical vapor deposition by diborane is proposed on the basis of an ab initio molecular orbital calculation. Hydrogen abstraction from the growing surface by BH2 is calculated to be much more favorable than that by SiH3 from both the kinetic and thermodynamic viewpoint. Thus, the abstraction ...

The vibrational frequencies of a seris of XY sub 4 /sup -n/ anions (BeF sub 4-2 , BF sub 4- , AlF sub 4- , MgCl sub 4-2 , and AlCl sub 4- ) have been calculated by ab initio molecular orbital theory using the 3-21G and 6-31G* basis sets. The predicted har...

The Cytochrome P450 superfamily of enzymes are of great interest in pharmacology as they participate in an enormous range of physiological processes including drug deactivation and xenobiotic detoxification. We apply ab initio electronic structure calculations to model the interactions of the haem molecule at the P450 active site with substrate and ...

Group contribution methods are powerful tools for estimating the thermophysical and thermodynamic properties of pure components and mixtures from experimental data on related substances. Among the problems with current group contribution methods is that there is no theoretical basis for defining functional groups and no a priori way of determining when a group contribution ...

The results of ab initio Hartree--Fock calculations of the orientationally averaged, elastic electron scattering cross section of C/sub 2/H/sub 4/ with six different basis sets are reported. The averaging and Fourier transform were calculated by the approach of Kohl, Pulay, and Fink. Six different basis sets, ...

... 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...

We have applied the ab initio path integral molecular dynamics simulation to study hydronium ion and its isotopes, which are the simplest systems for hydrated proton and deuteron. In this simulation, all the rotational and vibrational degrees of freedom are treated fully quantum mechanically, while the potential energies of the respective atomic ...

We have applied the ab initio path integral molecular dynamics simulation to study hydronium ion and its isotopes, which are the simplest systems for hydrated proton and deuteron. In this simulation, all the rotational and vibrational degrees of freedom are treated fully quantum mechanically, while the potential energies of the respective atomic ...

We present full-dimensional potential energy surfaces (PESs) for hydrated chloride based on the sum of ab initio (H(2)O)Cl(-), (H(2)O)(2), and (H(2)O)(3) potentials. The PESs are shown to predict minima and corresponding harmonic frequencies accurately on the basis of comparisons with previous and new ab ...

An efficient procedure based on the reproducing kernel Hilbert space interpolation method is presented for constructing intermolecular potential energy surfaces (PES) using not only calculated ab initio data but also a priori information on long-range interactions. Explicitly, use of the reciprocal power reproducing kernel on the semiinfinite interval ...

We report full-dimensional, ab initio potential energy (PES) and dipole moment surfaces (DMS) for water. The PES is a sum of one-, two- and three-body terms. The three-body potential is a fit, reported here, to roughly 30,000 intrinsic three-body energies obtained with second-order M�ller-Plesset perturbation theory (MP2) and using the aug-cc-pVTZ ...

Quantum chemical calculations of energies, geometrical structure and vibrational wave numbers of 3,4-dimethoxybenzonitrile (DMBN) were carried out by the ab initio Hartree-Fock (HF) and density functional theory (DFT) with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. The computed values of ...

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 shell model (NCSM) ...

Molecular mechanics valence force field parameters for the sulfonamide group, SO[sub 2]NH, have been derived from ab initio calculations at the RHF/6-31G* level of theory. The force field parameters were designed to be used in conjunction with existing parameters from the MM2/MMP2 force field. The new parameters are demonstrated to accurately reproduce the ...

... 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 ...

... Abstract : Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell ...

... 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 ...

... 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. ...

... 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 use of discrete variable representation (DVR) basis sets within ab initio molecular dynamics calculations allows the latter to be performed with converged energies and, more importantly, converged forces. In this paper, we show how to carry out ab initio molecular dynamics calculations in ...

We investigate electron transport through single conjugated molecules--including benzenedithiol, oligophenylene ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different contact structures--by using a single-particle Green function method combined with density functional theory calculation. We focus on the effect of the ...

We investigate electron transport through single conjugated molecules-including benzenedithiol, oligophenylene ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different contact structures-by using a single-particle Green function method combined with density functional theory calculation. We focus on the effect of the ...

We develop a novel basis set called the optimized local basis functions, to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving a minimization problem in an admissible set determined by a large number of primitive ...

We report ab-initio calculations of the spin-dependent transport and magnetoresistance of Ni atom wires. The electronic states are calculated using a numerical pseudo atomic orbital basis set in the frame work of the density functional theory, and the con...

A rigorous lower bound of 0.038 eV for the binding energy of LiH(+) has been obtained via an ab initio quantum mechanical calculation using a generalized valence-bond wavefunction with a mixed basis set of elliptic and Slater-type orbitals. The probable e...

We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole