Theoretical dynamics studies of the CH<sub>3</sub> + HBr → CH<sub>4</sub> + Br reaction: integral cross sections, rate constants and microscopic mechanism-Reference-Cited by-同舟云学术

Theoretical dynamics studies of the CH₃ + HBr → CH₄ + Br reaction: integral cross sections, rate constants and microscopic mechanism

Published:2022 Issue:17 Volume:24 Page:10548-10560
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Gao Delu¹,Xin Xin¹,Wang Dunyou¹^ORCID,Szabó Péter²,Lendvay György³⁴^ORCID

Affiliation:

1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, Shandong, China

2. Faculté des Sciences, des Technologies et de Médecine, Département Physique et sciences des matériaux, Campus Limpertsberg, Université du Luxembourg 162 A, avenue de la, Faïencerie L-1511, Luxembourg

3. Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Magyar Tudósok krt. 2, H-1117 Budapest, Hungary

4. Department of General and Inorganic Chemistry, University of Pannonia, Egyetem utca 10, Veszprém, H-8200, Hungary

Abstract

The rate constants calculated using both quantum dynamics and the quasiclassical methods agree very well with experimental results.

Funder

European Regional Development Fund

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00066K

Reference58 articles.

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3. Hydrocarbon Bond Dissociation Energies

4. Rate constants for the bimolecular self-reactions of ethyl, isopropyl, andtert-butyl radicals in solution. A direct comparison

5. Evidence for strongly temperature-dependentA factors in alkane decomposition and high heats of formation for alkyl radicals

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