Theoretical dynamics studies of the CH3 + HBr → CH4 + Br reaction: effects of isotope substitution and vibrational excitation of CH3-Reference-Cited by-同舟云学术

Theoretical dynamics studies of the CH₃ + HBr → CH₄ + Br reaction: effects of isotope substitution and vibrational excitation of CH₃

Published:2024 Issue:14 Volume:26 Page:10530-10537
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Szabó Péter¹²^ORCID,Lendvay György³⁴^ORCID

Affiliation:

1. Department of Chemistry, KU Leuven, Celestijnenlaan, 200F, Leuven, 3001, Belgium

2. Royal Belgian Institute for Space Aeronomy (BIRA-IASB), Avenue Circulaire 3, Brussels, 1180, Belgium

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

4. Center for Natural Sciences, Faculty of Engineering, University of Pannonia, Egyetem u. 10, Veszprém, 8200, Hungary

Abstract

The rate coefficient for two deuterium substituted isotopologues of reaction CH3 + HBr → CH4 + Br has been determined using the quasiclassical trajectory (QCT) method.

Funder

Belgian Federal Science Policy Office

European Cooperation in Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05610D

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