Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl
about
Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions.Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces.Bond and mode selectivity in the reaction of atomic chlorine with vibrationally excited CH2D2.Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions.On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol.Design and application of a multicoefficient correlation method for dispersion interactions.Multilevel geometry optimizationPotential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4→HCl+CH3Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculationsAb initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3
P2860
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P2860
Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl
description
article
@en
im Juni 1989 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 1989
@uk
name
Transition state structure, ba ...... or the reaction Cl+CH4→CH3+HCl
@en
Transition state structure, ba ...... or the reaction Cl+CH4→CH3+HCl
@nl
type
label
Transition state structure, ba ...... or the reaction Cl+CH4→CH3+HCl
@en
Transition state structure, ba ...... or the reaction Cl+CH4→CH3+HCl
@nl
prefLabel
Transition state structure, ba ...... or the reaction Cl+CH4→CH3+HCl
@en
Transition state structure, ba ...... or the reaction Cl+CH4→CH3+HCl
@nl
P2093
P2860
P356
P1476
Transition state structure, ba ...... or the reaction Cl+CH4→CH3+HCl
@en
P2093
Kim K. Baldridge
Mark S. Gordon
Rozeanne Steckler
Thanh N. Truong
P2860
P304
P356
10.1063/1.456244
P407
P577
1989-06-15T00:00:00Z