A modification of the SCF-MO-LCGO method is proposed in the form of a qualitative ab initio method. Naphthalene is treated as a test case; good agreement between calculated and experiemental results is obtained. The capabilities of the method for quantum-chemical calculations are discussed.
NASA Astrophysics Data System (ADS)
Vibrational frequency shift upon the 1 : 1 acetone-iodine complex formation was determined from geometries optimized at the SCF (Self Consistent Field) and MP2 (Moeller-Plesset Second Order Perturbation) levels using the ab initio MO (Molecular Orbital) t...
National Technical Information Service (NTIS)
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...
Hydrozirconization of acetylene and ethylene was studied for Cp{sub 2}Zr(H)Cl. The study was based on ab initio MO theory calculations. Hydrozirconation by Cl{sub 3}ZrH was presented for comparison with the Cp analog.
Energy Citations Database
We compare ab initio broad spectrum calculations of the K-edge X-ray absorption spectra of copper and molybdenum against accurate experimental measurements and tabulated standards on an absolute scale. Comparisons are also presented for the fine structure in the spectra.
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.
The physical reliability and foundations of the Hund-H�ckel MO-LCAO model, in which a molecular orbital (MO) is represented as a linear combination of atomic orbitals (LCAO), are examined in light of ab initio self-consistent field (SCF) computations with bases of various sizes. It is shown that appropriate ...
packages, including MOLDEN for general model building, Gaussian, PC GAMESS, and Dalton for quantum chemical Lab: Monte Carlo Oct 20 M Foundations of the MO theory Oct 22 W Semi-empirical MO theory Second assignment due Oct 24 F Computer Lab: semi-empirical methods Oct 27 M Ab Initio MO Theory: ...
E-print Network
... This study involves: Ab-initio crystal orbitals and polymer orbitals; Ab-initio coupled cluster program; Ab-initio quantum chemical calculations and ...
DTIC Science & Technology
An ab initio calculation is performed to predict the structures, lattice constants, and cohesive energies of the metastable Cu75Mo25, Cu50Mo50, and Cu25Mo75 phases. With the aid of an ab initio calculation, an n-body Cu-Mo potential ...
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 demonstrate how a limited number of ab initio calculations in combination with a simple Debye model can predict a concentration- and temperature-dependent mixing enthalpy for a binary system. Fe-Mo is taken as a test case, and our predictions are compared with phase diagram information and a recently measured heat of solution for ...
Photoelectron spectroscopy (PES) and ab initio calculations are combined to investigate the electronic structure of MO(n)- clusters (M = W, Mo; n = 3-5). Similar PES spectra were observed between the W and Mo species. A large energy gap between the first and second PES bands was observed for ...
PubMed
Experimental IR spectra of carbon monoxide adsorbed on a series of Mo/Al2O3, CoMo/Al2O3, and NiMo/Al2O3 sulfided catalysts have been compared to ab initio DFT calculations of CO adsorption on CoMo and NiMo model surfaces. This approach allows the main ...
... 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,. ...
We report the first ab initio density-functional study of the strain field and Peierls stress of isolated <111> screw dislocations in bcc Mo and Ta. The local dislocation strain field is self-consistently coupled to the long-range elastic field using a flexible boundary condition method. This reduces the mesoscopic atomistic ...
Certain classes of temperature-composition binary alloy phase diagrams can now be computed in an ``ab-initio`` approach. No adjustable or experimentally fitted parameter is used. The expectation value of the energy is expressed in terms of an expansion of cluster probabilities, where the prefactors, the Effective Cluster Interaction, are related to the alloy electronic ...
Certain classes of temperature-composition binary alloy phase diagrams can now be computed in an ab-initio'' approach. No adjustable or experimentally fitted parameter is used. The expectation value of the energy is expressed in terms of an expansion of cluster probabilities, where the prefactors, the Effective Cluster Interaction, are related to the alloy ...
Ab initio LCAO-MO-SCF calculations using several basis sets and approximate INDO-MO calculations for methyl nitrate are reported. The eigenvalues and eigenvectors are used to analyze the results of x-ray photoelectron spectroscopic studies of the molecule. Core and valence electron and satellite spectra are ...
Ab initio LCAO-MO-SCF calculations using several basis sets and approximate INDO-MO calculations for methyl nitrate are reported. The eigenvalues and eigenvectors are used to analyze the results of x-ray photoelectron spectroscopic studies of the molecule...
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...
considerably with the equilibrium bond distance, and varies from strongly covalent for the shortest bond to a predominantly ionic interaction for the longest bonds in the MoO 6 octahedron. The degree of covalence structural components, such as the layer orientation, covalent groups, bond lengths and angles, and assess
... Title : AB Initio Study of the Electronic Magnetic Circular Dichroism ... functions are determined using as initio quantum chemical techniques including ...
Photoelectron spectroscopy (PES) and ab initio calculations are combined to investigate the electronic structure of MOn- clusters (M=W, Mo; n=5). Similar PES spectra were observed between the W and Mo species. A large energy gap between the first and second PES bands was observed for MO3- and ...
The framework of ab initio density-functional theory (DFT) has been introduced as a way to provide a seamless connection between the Kohn-Sham (KS) formulation of DFT and wave-function based ab initio approaches [R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005)]. Recently, ...
Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point
NASA Technical Reports Server (NTRS)
Protein Kinase C (PKC) is a family of regulatory enzymes. It is considered that binding with phorbol ester which are PKC activators, increases affinity of PKC for the membranes and consequently induces its conformation change. Electrostatic interactions between PKC and the membrane is assumed to be important, and performed ab initio MO ...
The floating-zone furnace method was used to synthesize single crystals of the fluorite-related delta-Bi{sub 2}O{sub 3}-type phase Bi{sub 38}Mo{sub 7}O{sub 78} for the first time. Single crystal synchrotron X-ray diffraction data, in conjunction with ab initio (density functional theory) calculations, were used to solve, optimize, and ...
Metal oxide nanocrystals deposited on metal surfaces have novel electronic properties due to interface and nanoscale effects. Crystals and nanoscale ribbons of MoO{sub 3} are highly effective catalysts and field emitters. This renders MoO{sub 3} an interesting prototype. Whilst MoO{sub 3} exists as bilayers in the bulk crystal5, in ...
From the previous ab initio theoretical study on the electronic origin of the {sup 95}Mo NMR chemical shifts of the complexes MoO{sub 4{minus}n}S{sub n}{sup 2{minus}} (n = 0-4) and MoSe{sub 4}{sup 2{minus}}, it became clear that the d-d{sup *} excitations are the dominant factors in the ...
... 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
Ab initio Molecular Orbital (MO) Calculations for water dimers and trimers, using a split-valence basis set supplemented with polarization functions (6-31), including electron correlation for nearest neighbor dimers via second-order Moeller Plesset theory...
A scheme is presented for the construction of the Fock matrix in LCAO-SCF calculations and for the transformation of basis integrals to LCAO-MO integrals that can utilize several symmetry unique lists of integrals corresponding to different symmetry groups. The algorithm is fully compatible with vector processing machines and is especially suited for parallel processing ...
The results of ab-initio molecular self-consistent field calculations with atomic optimized Gaussian bases are reported for the B2O3 molecule. These distinguish between several plausible structures and yield a V-shaped structure as the minimum energy geom...
The key role that electrostatics plays in molecular reactive behavior is demonstrated in this work, which surveys and further explores correlations that we have found between the molecular electrostatic potential V(r) calculated by an ab initio SCF-MO app...
The vertical ionization potentials from 9-22 eV for ethylene, cyclopropene, cyclobutene and methylene cyclopropane are correlated with the ab initio 4-31G molecular orbital energies with an rms error of 0.2 eV. The result is related to the reorganization ...
Low-temperature CO oxidation over Au/oxides attracts alot of interest for its industrial and scientific importance. To date, it remains controversial where it occurs. Recently, Chen and Goodman suggested the reaction can occur on Au itself from their experiment of CO oxidation over Au/TiOx/Mo{112} . Here, using ab initio thermodynamic ...
For the purpose to execute direct dynamics calculation in solution chemistry, we propose an optimum strategy for solution chemistry using semiempirical molecular orbital (MO) method with neglect of diatomic differential overlap (NDDO) approximation with specific solution reaction parameters (SSRP), i.e., the NDDO-SSRP method. In this strategy, the empirical parameters of 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 ...
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 melting curve of the body-centered cubic (bcc) phase of Mo has been determined for a wide pressure range using both direct ab initio molecular dynamics simulations of melting as well as a phenomenological theory of melting. These two methods show very good agreement. The simulations are based on density functional theory within the ...
A new many-body potential is proposed for pure molybdenum that consists of using ab initio and atomistic MD simulation methods verified against existing surface erosion experimental data. Mo is an important material for metallic U-Mo alloys for using them in low-enriched fuels. Several new ...
The great power of the cluster-expansion method for atomistic simulations of the ground state properties and the thermodynamic properties of multi-component solids is highlighted. In the first part of the paper some recently developed combinations of this method with other atomistic simulation techniques (N-body potentials and cluster functionals) are discussed. In the second part the ...
We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole
It is shown that the bond-decorated Ising model is a realistic model for certain real magnetic compounds containing lanthanide ions. The lanthanide ion plays the role of Ising spin. The required conditions on the crystal-field spectrum of the lanthanide ion for the model to be valid are discussed and found to be in agreement with several recent ab initio ...
We carried out full ab initio molecular orbital calculations on complexes between neuraminidase-1 (N1-NA) in the influenza A virus and a series of eight sialic acid analogues including oseltamivir (Tamiflu) in order to quantitatively examine the binding mechanism and variation in the inhibitory potency at the atomic and electronic levels. FMO-MP2-IFIE ...
The coadsorption of Au and S on Mo(110) and Rh(111) has been examined using thermal desorption mass spectroscopy, photoemission, and ab initio self-consistent-field calculations. On both surfaces, the interactions between Au and S are repulsive. S reduces the adsorption energy of Au. In some cases, the weakening of the ...
We have tested a new and general approach for the theoretical study of unimolecular decomposition. By combining the power of the ab initio molecular dynamics (MD) and ab initio molecular orbital (MO) methods, our approach requires no prior experimental knowledge or intuitive assumptions about ...
