We report anisotropic collision-induced Raman scattering intensities by the Kr-Xe atomic pair recorded in a gas mixture of Kr and Xe at room temperature. We compare them to quantum-mechanical calculations on the basis of modern incremental polarizability models of either ab initio post-Hartree-Fock or density functional theory methods. ...
PubMed
We report anisotropic collision-induced Raman scattering intensities by the Kr-Xe atomic pair recorded in a gas mixture of Kr and Xe at room temperature. We compare them to quantum-mechanical calculations on the basis of modern incremental polarizability models of either ab initio post-Hartree-Fock or density functional theory methods.
NASA Astrophysics Data System (ADS)
Essential oils that contain large concentrations of germacrene D are typically accompanied by cadinane sesquiterpenoids. The acid-catalyzed cyclization of germacrene D to give cadinane and selinane sesquiterpenes has been computationally investigated using both density functional (B3LYP/6-31G*) and post Hartree-Fock ...
PubMed Central
He-atom scattering is a well established and valuable tool for investigating surface structure. The correct interpretation of the experimental data requires an accurate description of the He-surface interaction potential. A quantum-mechanical treatment of the interaction potential is presented using the current dominant methodologies for computing ground state energies (Hartree-Fock, local and ...
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. We have systematically calculated the ...
Energy Citations Database
We have performed fully periodic ab initio post-Hartree-Fock calculations on three low-temperature molecular phases of solid nitrogen, namely ?, ?, and ?. The aim is to characterize the pressure-induced transitions among these phases, which are prototypical molecular crystals, through a periodic local-MP2 method, implemented in the ...
We have performed fully periodic ab initio post-Hartree-Fock calculations on three low-temperature molecular phases of solid nitrogen, namely ?, ?, and V. The aim is to characterize the pressure-induced transitions among these phases, which are prototypical molecular crystals, through a periodic local-MP2 method, implemented in the ...
This work is devoted to the elucidation of the applicability of the jellium model to the description of alkali cluster properties. We compare the jellium model results with those derived within ab initio theoretical approaches and with experiments. On the basis of Hartree-Fock and local-density approximations we have calculated the binding energies per ...
The ab initio determination of the leading long-range term of pairwise additive dispersive interactions, based on the independent analysis of the response properties of the interacting objects, is here considered in the case where these are part of a periodic system. The interaction of a nitrogen molecule with a thin film of hexagonal BN has been chosen as ...
The pure quantum mechanics method, called Local Self-Consistent Field (LSCF), that allows to optimize a wave function within the constraint that some predefined spinorbitals are kept frozen, is discussed. These spinorbitals can be of any shape, and their occupation numbers can be 0 or 1. Any post-Hartree-Fock method, based on the restricted or unrestricted Hartree-Fock Slater ...
A initio quantum chemical methods are seeing increased application in a large variety of real-world problems including biomedical applications ranging from drug design to the understanding of environmental mutagens. The vast majority of these quantum chemical methods are {open_quotes}spectral{close_quotes}, that is they describe the charge distribution around the nuclear ...
DOE Information Bridge
We present a detailed theoretical investigation on the dissociation energy of CuO(+), carried out by means of coupled cluster theory, the multireference averaged coupled pair functional (MR-ACPF) approach, diffusion quantum Monte Carlo (DMC), and density functional theory (DFT). At the respective extrapolated basis set limits, most post-Hartree-Fock approaches agree within a ...
We present a detailed theoretical investigation on the dissociation energy of CuO+, carried out by means of coupled cluster theory, the multireference averaged coupled pair functional (MR-ACPF) approach, diffusion quantum Monte Carlo (DMC), and density functional theory (DFT). At the respective extrapolated basis set limits, most post-Hartree-Fock approaches agree within a ...
The workshop contained 10 lectures, one of which appeared previously in ERA. Separate were prepared for nine papers. (ERA citation 05:005062)
National Technical Information Service (NTIS)
The workshop contained 10 lectures, one of which appeared previously in ERA. Separate were prepared for nine papers. (JFP)
The relationship between Z vector components and excitation amplitudes is analyzed for several post-Hartree-Fock correlation methods limited to double excitation amplitudes. An analytical formula approximating the Z vector for the coupled cluster doubles method is presented and shown to be quite accurate. This approximation is also used to determine the prefactor of the norm ...
Based on the super-fermion representation of quantum kinetic equations we develop nonequilibrium, post-Hartree-Fock many-body perturbation theory for the current through a region of interacting electrons. We apply the theory to out of equilibrium Anderson model and discuss practical implementation of the approach. Our calculations show that nonequilibrium electronic ...
Traditionally, knowledge in heterogeneous catalysis has come through empirical research. Nowadays, there is a clear interest to change this since millions of dollars in products are generated every year in the chemical and petrochemical industries through catalytic processes. To obtain a fundamental knowledge of the factors that determine the activity of heterogeneous catalysts is a challenge for ...
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
DTIC Science & Technology
A strictly size extensive post-Hartree-Fock correlation functional being invariant with respect to orbital transformations within the occupied and virtual subspaces is presented. While avoiding the necessity to solve additional Z vector equations for the calculation of properties and energy gradients, this functional reproduces almost exactly the results of coupled-cluster ...
... 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 ...
The combination of new experimental and theoretical techniques provides evidence of instantaneous electron correlation effects in directional Compton profiles of crystalline silicon, which cannot be reproduced when reference is made to a density matrix obtained from a single-determinantal wavefunction. These effects are instead accounted for by a recently implemented ...
Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point
NASA Technical Reports Server (NTRS)
... 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
... 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 ...
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 ...
We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole
Two approaches for directly computing a molecular heat of formation based on sophisticated ab initio
An overview of the current understanding of ozone depletion chemistry, particularly with regards the
