Quasiclassical trajectory calculations of correlated product distributions for the F + CHD3(v1 = 0, 1) reactions using an ab initio potential energy surface.
about
High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N = 1-10) + CO(j = 0-3) reaction.Perspective: Vibrational-induced steric effects in bimolecular reactions.Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface.QCT dynamics study of OH/OD + GeH4 reactions. The problem of water bending excitation.Classical dynamics of state-resolved hyperthermal O((3)P) + H2O((1)A1) collisions.A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH3 → O + CH4 reaction.New insights into the semiclassical Wigner treatment of photodissociation dynamics.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P(3∕2)) + CH4 → HBr + CH3 reaction.Symmetrical windowing for quantum states in quasi-classical trajectory simulations: application to electron transfer.Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.Symmetrical windowing for quantum states in quasi-classical trajectory simulations: application to electronically non-adiabatic processes.Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment.Communication: direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O((3)P) + CH4 reactions.Dynamics of the O(3P) + CH4 hydrogen abstraction reaction at hyperthermal collision energies.Non-adiabatic effects in F + CHD3 reactive scattering.Three-state surface hopping calculations of acetaldehyde photodissociation to CH3 + HCO on ab initio potential surfaces.Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces.Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.Simulation of the experimental imaging results for the OH + CHD3 reaction with a simple and accurate theoretical approach.CH stretching excitation promotes its cleavage in the F + CHD3(ν1 = 1) → HF + CD3 reaction at low collision energies.Dynamics in the quantum/classical limit based on selective use of the quantum potential.Correlation functions for fully or partially state-resolved reactive scattering calculations.A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH∗ by H2.Experimental and theoretical studies of the O(3P) + C2H4 reaction dynamics: collision energy dependence of branching ratios and extent of intersystem crossing.Communication: rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions.Communication: quasiclassical trajectory calculations of correlated product-state distributions for the dissociation of (H2O)2 and (D2O)2.An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions.Quasiclassical trajectory study of the postquenching dynamics of OH A 2Σ+ by H2/D2 on a global potential energy surface.Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F + CHD3 reaction.A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer.Effect of CH stretching excitation on the reaction dynamics of F + CHD3 → DF + CHD2.Approximate quantum trajectory dynamics for reactive processes in condensed phaseReactive resonances in the F + CHD3 reaction—a quantum dynamics study
P2860
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P2860
Quasiclassical trajectory calculations of correlated product distributions for the F + CHD3(v1 = 0, 1) reactions using an ab initio potential energy surface.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh-hant
name
Quasiclassical trajectory calc ...... itio potential energy surface.
@en
Quasiclassical trajectory calc ...... itio potential energy surface.
@nl
type
label
Quasiclassical trajectory calc ...... itio potential energy surface.
@en
Quasiclassical trajectory calc ...... itio potential energy surface.
@nl
prefLabel
Quasiclassical trajectory calc ...... itio potential energy surface.
@en
Quasiclassical trajectory calc ...... itio potential energy surface.
@nl
P2860
P356
P1476
Quasiclassical trajectory calc ...... itio potential energy surface.
@en
P2093
Joel M Bowman
P2860
P304
P356
10.1063/1.3276633
P407
P50
P577
2009-12-01T00:00:00Z