An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction - Molecular Reaction Dynamics by Theory | LabXing

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Molecular Reaction Dynamics by Theory

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An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

2020

期刊 Physical Chemistry Chemical Physics

作者 Yang Liu · Jun Li

Thermal rate coefficients for the Cl + CH4/CD4 reactions were studied on a new full-dimensional accurate potential energy surface with the spin–orbit corrections considered in the entrance channel.

卷 22
期 1
页码 344-353
Royal Society of Chemistry (RSC)
ISSN: 1463-9076
DOI: 10.1039/c9cp05693a