Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6.
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The vibrational structure of the oxygen K-shell spectra in acenaphthenequinones: an ab initio study.An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates.High-level theoretical study of the NO dimer and tetramer: has the tetramer been observed?Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)n, n=2-5.Application of classical simulations for the computation of vibrational properties of free molecules.Stochastic many-body perturbation theory for anharmonic molecular vibrations.New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.Optimized Structure and Vibrational Properties by Error Affected Potential Energy SurfacesGeneralized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems.Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.Quantum Monte Carlo calculations of the dimerization energy of borane.Finding important anharmonic terms in the sixth-order potential energy function by the scaled hypersphere search method: an application to vibrational analyses of molecules and clusters.A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism.Internal rotation in peroxynitrous acid (ONOOH).Size-extensive vibrational self-consistent field method.A weight averaged approach for predicting amide vibrational bands of a sphingomyelin bilayer.A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies.An experimental value for the B(1u) C-H stretch mode in benzene.Higher-order diagrammatic vibrational coupled-cluster theory.Efficient configuration selection scheme for vibrational second-order perturbation theory.Largely reduced grid densities in a vibrational self-consistent field treatment do not significantly impact the resultingwavenumbers.Vibrational quasi-degenerate perturbation theory with optimized coordinates: applications to ethylene and trans-1,3-butadiene.Optimized coordinates for anharmonic vibrational structure theories.Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm.First-principles theories for anharmonic lattice vibrations.A thermal self-consistent field theory for the calculation of molecular vibrational partition functions.On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides.Towards fast computations of correlated vibrational wave functions: vibrational coupled cluster response excitation energies at the two-mode coupling level.Spectroscopic snapshots of the proton-transfer mechanism in water.Simple posterior frequency correction for vibrational spectra from molecular dynamics.Anharmonic force fields and thermodynamic functions using density functional theory
P2860
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P2860
Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh
2004年學術文章
@zh-hant
name
Ab initio vibrational state ca ...... C2H4, CH3OH, CH3CCH, and C6H6.
@en
Ab initio vibrational state ca ...... C2H4, CH3OH, CH3CCH, and C6H6.
@nl
type
label
Ab initio vibrational state ca ...... C2H4, CH3OH, CH3CCH, and C6H6.
@en
Ab initio vibrational state ca ...... C2H4, CH3OH, CH3CCH, and C6H6.
@nl
prefLabel
Ab initio vibrational state ca ...... C2H4, CH3OH, CH3CCH, and C6H6.
@en
Ab initio vibrational state ca ...... C2H4, CH3OH, CH3CCH, and C6H6.
@nl
P2093
P2860
P356
P1476
Ab initio vibrational state ca ...... C2H4, CH3OH, CH3CCH, and C6H6
@en
P2093
Kiyoshi Yagi
Mark S Gordon
Michael W Schmidt
Tetsuya Taketsugu
P2860
P304
P356
10.1063/1.1764501
P407
P577
2004-07-01T00:00:00Z