... Ab initio Energies Calculated Using 3 ... of the Transition States (TS ... Descriptors : *TRANSITIONS, *MOLECULES, COMPUTATIONS, COMPARISON ...
DTIC Science & Technology
... Abstract : Results are presented from ab initio quantum chemical calculations on the ground state potential energy surface for the open shell ...
... Accession Number : ADA351780. Title : Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions. Descriptive Note : Final rept. ...
... 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 ...
... from federally funded research, testing and training ... for Research Development Test and Evaluation ... Title : Development of Ab-initio Multibody ...
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
... 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. ...
We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole
NASA Technical Reports Server (NTRS)
... Corporate Author : NATIONAL STANDARD REFERENCE DATA SYSTEM. ... observable properties including the total energy, dissociation energy ...
... eg, SiHl6= has a negative ionization potential. ... V. POTENTIAL ENERGY SURFACES AND DYNAMICS ... initio with effective core potentials, ab initio ...
Additivity of Cation- Interactions: An ab Initio Computational Study on -Cation- Sandwich Complexes- sandwiches are the sums of the two corresponding TMA- systems. The contribution of electron correlation- sandwiches and to estimate their binding energies. Morokuma decomposition analysis on the binding energy
E-print Network
Hensley, J.M., S. Green, and G.W. Flynn, 1991: A simple ab initio calculation for energy transfer in collisions of hot hydrogen atoms with carbon dioxide. ...
with molecular dynamic simulations in combination with high level correlated ab initio quantum chemical the existing minima in the PES. 2. Ab initio quantum-chemical calculations. The lowest energy minima (within surface analysis by metadynamics. Gibbs energies and ...
... Abstract : This report describes the development and application of ab initio quantum chemical methods that are especially relevant to the study of ...
We have carried out extensive high quality ab initio electronic structure calculations of the ground
... the potential energy surface provided by modern electronic structure ... screening approach, to determine the equilibrium geometry and composition ...
A global search for possible LiF cluster structures is performed up to (LiF)(8). The method is based on simulated annealing, where all the energies are evaluated on the ab initio level. In addition, the threshold algorithm is employed to determine the energy barriers for the transitions among these structures, for ...
PubMed
Ab initio molecular orbital calculations on phosphites, protonated phosphites, and protonated phosphates reveal important stereoelectronic effects. In the phosphites, an antiperiplanar lone pair on oxygen to the phosphite lone pair raises the energy of th...
National Technical Information Service (NTIS)
The predissociation line broadening in the Schumann-Runge bands of O2 is explained by an ab initio calculation of the pertinent repulsive potential energy curves and spin-orbit matrix elements. The ab initio results provide an overall qualitative picture ...
The number of ab initio molecular electronic calculations has increased dramatically in the last few years. Both the practitioners and other interested students of the results of the calculations have found it increasingly difficult to determine the prese...
The adsorption energies of methane and ethane in zeolites are investigated with ab initio molecular orbital theory and density functional theory. In this work we have used zeolite cluster models containing two, three, and five tetrahedral (Si, Al) atoms a...
Examples of transition metal complexes containing dihydrogen ligands are investigated using ab initio electronic structure calculations employing effective core potentials. Calculated geometrical structures and relative energies of various forms of WL(sub...
General procedures for computing alloy phase equilibria from ab initio electronic structure calculations are reviewed and applied to the Al-Li phase diagram. Free energies were calculated by the cluster variation method (CVM) in the tetrahedron approximat...
A simple method is described to adjust a potential energy surface to improve agreement with experiment. An application is made to the ab initio HCO potential energy surface.(AIP)
Energy Citations Database
SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO NUMERICAL LOCAL ORBITALS METHOD A.V. POSTNIKOVa structure of ideal bulk SnO2 is well studied by ab initio calculations (Peltzer y Blanc�a, Svane study of several SnO2 surfaces, com- paring their energies of formation, and started to look
We present an algorithm for calculating the conformational thermodynamics of large, flexible molecules that combines ab initio electronic structure theory calculations with a torsional path integral Monte Carlo (TPIMC) simulation. The new algorithm overcomes the previous limitations of the TPIMC method by including the thermodynamic contributions of ...
NASA Astrophysics Data System (ADS)
... of ab initio quaru cheiial methtods Lhat are espe,,.ally relevant to the study of high-energy density materials species. Two major quantum chemical ...
The results of an ab initio calculation of the potential energy surface governing atomic hydrogen recombination in the presence of helium atoms are presented. (auth)
The ab initio calculation of electronic energies for numerous configurations of HCO and HOC, and a novel method for fitting the energies to a global surface are reported. This surface is used to calculate all the bound vibrational states of nonrotating HCO and DCO using the Watson Hamiltonian. Some quasibound ...
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
... artifacts. 3 Miyoshi and Sakai concluded from their ab initio CI ... Quantum chemical calculations (DVM-Xt) of the nonmetallic ...
... It is urged that theorists turn their attention to ab-initio energy band ... change in the electric susceptibility with interatomic distance (piezo-optic) tensor ...
... Abstract : The objectives of this work which were fulfilled were to (1) use high level ab initio molecular orbital theory to predict the structures and ...
Research progress on an alternative method to ab initio variational and perturbative approaches for the electronic structure of molecules is described. Progress in the report year on the evaluation of (1) molecular properties, (2) energy derivatives with ...
... Abstract : Quantum chemical methods (ab initio, semiempirical, and Hartree-Fock) were used to calculate the energy of several phosphite ...
... Spectroscopy of Polyatomic Hydrogen Ions; Measurement of Charge Transfer Between D3 ... Ab Initio Calculations On High Spin States ...
In the present work we shall discuss recent advances in quantum chemical methodology that have improved the reliability of ab initio electronic structure ...
control of molecular dynamics; grid methods in the solution of time-dependent problems in quantum mechanics; ab initio calculation of potential energy surfaces and vibronic...
Science.gov Websites
... previous grant period have been to develop new, more effective methods for performing accurate ab initio electronic structure calculations and to ...
Spectroscopic constants and dissociation energies for the ground states of N2, O2, and F2 determined
... higher diffusion energy barrier and lower diffusion rate make Ti atoms stay in the middle of the hexagon ring much longer (- 1 p see) before jumping ...
... The structures of the entrance channel transition states show the four-body intermediates ... Campus Box 427 Boulder, CO 80309-0427 ...
... Title : A Comparative Study of Nonlocal Density Functional Theory and ab initio Methods: The Potential Energy Surface of sym-Triazine Reactions. ...
of Streptavidin-Biotin Interaction Energy Da W. Zhang, Yun Xiang, and John Z. H. Zhang* Department of Chemistry energies for the streptavidin-biotin binding complex. In this report, the entire streptavidin-biotin report benchmark ab initio computation of interaction energies for ...
The recent literature on the determination of minimum energy conformations by ab initio quantum mechanical techniques is reviewed. The availability of computer-coded analytical first and second derivatives of the Hartree-Fock energy makes possible calculations that will be of significant assistance in structure ...
PubMed Central
The generalized two-dimensional Peierls-Nabarro (PN) model7 for studying interfaces is developed further, where an exact generalized stacking fault energy ?-surface obtained from ab initio calculations acts as an input function for the generalized PN model. Using the multiscale modeling techniques, which combines elastic theory with ...
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 ...
Multiconfiguration relativistic Dirac-Fock calculations of KLL Auger energies are reported for neon, argon, uranium, and americium. These selected examples demonstrate the feasibility of this method to calculate completely ab initio, in intermediate coupling, Auger transition energies with a precision of a few eV. ...
The g-Hartree method is adapted to the direct ab initio calculation of transition energies in atoms. For the elements He(Z=2), Li(Z=3), Be(Z=4), Ne(Z=10), Mg/Z=12) and Ar(Z=18) all ionization energies have been computed and found to agree with available e...
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 ...
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'; ...
An approach is developed to enhance sampling for ab initio Monte Carlo and ab initio path integral Monte Carlo calculations of molecular clusters by utilizing an approximate potential as a guide to move in the configuration space more efficiently. The interpolated potential energy obtained by ...
... 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,. ...
