Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction.
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Perspective: Vibrational-induced steric effects in bimolecular reactions.Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism.Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity.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.A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P(3∕2)) + CH4 → HBr + CH3 reaction.Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0).Six-dimensional and seven-dimensional quantum dynamics study of the OH + CH4 → H2O + CH3 reaction.Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.Direct mapping of the angle-dependent barrier to reaction for Cl + CHD3 using polarized scattering data.Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3.Mode specific dynamics in the H2 + SH → H + H2S reaction.Crossed beam polyatomic reaction dynamics: recent advances and new insights.Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.An eight-dimensional quantum dynamics study of the Cl + CH4→ HCl + CH3 reaction.Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction.Correlation functions for fully or partially state-resolved reactive scattering calculations.Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: a six-dimensional study.A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction.Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane.A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibrationMode selectivity in methane dissociative chemisorption on Ni(111)
P2860
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P2860
Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction.
description
2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
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2012年学术文章
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2012年学术文章
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2012年学术文章
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name
Theoretical Study of the Valid ...... te-Barrier Cl + CHD3 Reaction.
@en
Theoretical Study of the Valid ...... te-Barrier Cl + CHD3 Reaction.
@nl
type
label
Theoretical Study of the Valid ...... te-Barrier Cl + CHD3 Reaction.
@en
Theoretical Study of the Valid ...... te-Barrier Cl + CHD3 Reaction.
@nl
prefLabel
Theoretical Study of the Valid ...... te-Barrier Cl + CHD3 Reaction.
@en
Theoretical Study of the Valid ...... te-Barrier Cl + CHD3 Reaction.
@nl
P2093
P356
P1476
Theoretical Study of the Valid ...... te-Barrier Cl + CHD3 Reaction.
@en
P2093
Dong H Zhang
Joel M Bowman
Zhaojun Zhang
P304
P356
10.1021/JZ301649W
P50
P577
2012-11-09T00:00:00Z