Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval
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Dynamics of X+CH4 (X=H,O,Cl) reactions: how reliable is transition state theory for fine-tuning potential energy surfaces?Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.Path integral calculation of thermal rate constants within the quantum instanton approximation: application to the H + CH4 --> H2 + CH3 hydrogen abstraction reaction in full Cartesian space.The contribution of tunnelling to the 1,5 H-shift isomerisation reaction of alkoxyl radicals.Variational transition state theory: theoretical framework and recent developments.Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation.Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.Accelerated chemistry in the reaction between the hydroxyl radical and methanol at interstellar temperatures facilitated by tunnelling.Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).Army ants tunneling for classical simulationsCombined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reactionCalculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interactionTests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reactionAn improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+CH4, H+CH4, D+CH4, and CH3+CH4
P2860
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P2860
Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval
description
article
@en
im Juli 2002 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2002
@uk
name
Validation of variational tran ...... extended temperature interval
@en
Validation of variational tran ...... extended temperature interval
@nl
type
label
Validation of variational tran ...... extended temperature interval
@en
Validation of variational tran ...... extended temperature interval
@nl
prefLabel
Validation of variational tran ...... extended temperature interval
@en
Validation of variational tran ...... extended temperature interval
@nl
P2860
P356
P1476
Validation of variational tran ...... extended temperature interval
@en
P2093
Jingzhi Pu
P2860
P304
P356
10.1063/1.1485063
P407
P577
2002-07-22T00:00:00Z