... artifacts. 3 Miyoshi and Sakai concluded from their ab initio CI ... Quantum chemical calculations (DVM-Xt) of the nonmetallic ...
DTIC Science & Technology
... used successfully the strategy for ab-initio MRD-CI ... polymerization; Energetic polymers; Oxetanes; Quantum chemical calculations; Configuration ...
... Energetic polymers, Oxetanes, Quantum Chemical calculations, Configuration ... MRD/CI), Energetic compounds, Ab-initio potential functions, Crystal ...
The potential energy surfaces for the doublet pi and doublet sigma states in the collinear F+HH reaction have been calculated with ab initio restricted Hartree-Fock (GRHF) and GRHF-CI (configuration interaction) methods. The doublet pi state in the CI cal...
National Technical Information Service (NTIS)
The electric dipole transition moment has been cancelled a priori for the electronic transition as a function of R(C-C), using ab initio quantum chemical techniques including state averaged, complete active space MCSCF and multireference CI. The transitio...
The dynamics of the formation and dissociation of Si3 complexes in atom-dimer collisions have been investigated using quasiclassical trajectories on a potential-energy surface that is a global fit to the available experimental data and ab initio CI and MP...
the d-type functions on the oxygen atom were 2.091 and 0.6194 and on the ..... complex there are calculations for related complexes. -. Ab initio calcula- ...
NASA Website
The nature of the bonding between halogen atoms (F, CI and Br) and the Ag (111) surface has been investigated by analyzing ab initio Hartree- Fock wave functions for cluster models of the Ag surface and a halogen atom. Using a variety of criteria, we conc...
Formulae are derived for the configuration interaction (CI) energy gradient where the CI is based upon a two-configuration self-consistent-field (TCSCF) reference wave function. A derivation of the analytic CI energy second derivative is presented in Chap...
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
... 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,. ...
Ab initio MO/MP4, SD-CI, and CCD models were invoked in the consideration of carbon dioxide and ethene insertion into Cu(II)-R bonds. For R = H, CH{sub 3}, and OH, the authors calculated the activation energy and reaction enthalpy for these reactions and presents the related arguments here.
Energy Citations Database
This report pertains to: New Program Developments on the CRAY Supercomputer, MRD-CI Calculations for Cationic Polymerization of Energetic Oxetanes, Ab-Initio MRD-CI Calculations for Breaking a Chemical Bond in a Molecule in a Crystal or Other Solid Enviro...
This paper discusses: Program Enhancements and New Program Developments on the CRAY Supercomputer; MRD-CI Calculations for Cationic Polymerization of Energetic Oxetanes; Ab-Initio MRD-CI Calculations for Breaking a Chemical Bond in a Molecule in a Crystal...
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point
NASA Technical Reports Server (NTRS)
The purpose of this work is to compare the two different procedures to calculate the L(2,3) x-ray absorption spectra of transition-metal compounds: (1) the semi-empirical charge transfer multiplet (CTM) approach and (2) the ab�initio configuration-interaction (CI) method based on molecular orbitals. We mainly focused on the difference in the treatment of ...
PubMed
The interaction potential energy surface (PES) of H{sub 4} is of great importance for quantum chemistry, as a test case for molecule--molecule interactions. It is also required for a detailed understanding of certain astrophysical processes, namely, collisional excitation and dissociation of H{sub 2} in molecular clouds, at densities too low to be accessible experimentally. Accurate {ital ...
... 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 bonding in O{sub 3}M-M(CO){sub 5} has been studied by ab initio SCF, two-configuration SCF, and CI methods for M = Re and Tc. Calculations indicate that these complexes are highly polar. The nature of the charge transfer in these complexes is considered.
The broad goal of this research program was to study excited state chemistry, and electronic energy transfer and chemical energy redistribution proceses, using the methods of ab initio electronic structure theory. Radioactive of metastable atomic species, electronic structure, bonding and optical properties of the alkaline earth oxides were studied.
The broad goal of our research program was to study excited state chemistry, and electronic energy transfer and chemical energy redistribution processes, using the methods of ab initio electronic structure theory. Over the period of this grant we have stu...
Cross sections for the radiative association of Si+, P+, and S+ with atomic hydrogen to form the diatomic molecular ions SiH+, PH+, and SH+, respectively, are presented. The results are obtained using fully quantum-mechanical techniques and utilize ab initio molecular data calculated with the multireference single- and double-excitation ...
NASA Astrophysics Data System (ADS)
to the photolysis and reactions of CCl4. Studies using radiolysis of CCl4 in methyl cyclohexane at low temperatures EXAFS study on CBr4 in cyclohexane did not show any photodissociated intermediates.24 Due Most of the calculations were performed in a nonpolar solvent, cyclohexane with a dielectric constant
E-print Network
Contents of this report include: Conversion of Our Programs to CRAY Vector Supercomputers; Calculations for Cationic Polymerization of Energetic Monomers; MRD-CI Calculations on Decomposition Pathways of Energetic Nitrocompounds; POLY-CRYST; Ab-Initio Ato...
Ab initio molecular orbital theory has been used to evaluate several chemical systems. The applicability of the current standard models has been explored. Within the Hartree-Fock self-consistent-field (SCF) and configuration interaction (CI) approaches, t...
... 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. ...
... [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 ...
Molecular constants have been computed for the ground states {sup 2}{Pi} of {sup 17}OH and {sup 1}{Sigma} of {sup 107}AgH{sup +}. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave ...
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 ...
We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole
The structure of atomic clusters is investigated using methods of ab initio quantum chemistry in conjunction with scanning tunneling microscopy (STM). Gold sols are imaged via STM and their sizes characterized. Atomic resolution reveals facets, steps, and reconstructed surfaces of the sols. STM images of graphite surfaces are characterized by two ...
We present an overview of the energy functions used in two Anisotropic Polarizable Molecular Mechanics (APMM) procedures namely SIBFA (Sum of Interactions Between Fragments Ab initio computed) and GEM (Gaussian Electrostatic Model). As SIBFA is a second generation APMM scheme based on distributed multipoles, GEM is the first third generation APMM as it ...
Conversion of Additional Programs to CRAY Vector Supercomputers and Program Enhancements, MRD-CI Calculations for the Propagation Step in Cationic Polymerization of Energetic Oxetanes, NMR Spectra of Oxetanes, Ab-Initio Atom-Class - Class Potential Functions and Independent Confirmations of the Validity of Our Ab-Initio MODPOT/VRDDO ...
We present ab initio (GVB--POL--CI) calculations for enough of the region about the abstraction and exchange saddle points for H(T)+CH/sub 4/(CD/sub 4/) to perform a full normal mode analysis of the transition states. The resulting normal mode frequencies are compared to four other published surfaces: an ab ...
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
