An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4→ HCl + CH3reaction-Reference-Cited by-同舟云学术

An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4→ HCl + CH3reaction

Published:2020 Issue:1 Volume:22 Page:344-353
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Yang¹²³⁴^ORCID,Li Jun¹²³⁴^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering

2. Chongqing University

3. Chongqing 401331

4. China

Abstract

Thermal rate coefficients for the Cl + CH₄/CD₄reactions were studied on a new full-dimensional accurate potential energy surface with the spin–orbit corrections considered in the entrance channel.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Chongqing

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP05693A

Reference135 articles.

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4. The Reaction of Cl with CH4: A Connection between Kinetics and Dynamics

5. Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl

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