The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part II. Theoretical kinetics and dynamics study-Reference-Cited by-同舟云学术

The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part II. Theoretical kinetics and dynamics study

Published:2019 Issue:24 Volume:21 Page:13356-13367
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Espinosa-Garcia Joaquin¹²³⁴^ORCID,Corchado Jose C.¹²³⁴^ORCID

Affiliation:

1. Área de Química Física and Instituto de Computacion Cientifica Avanzada

2. Universidad de Extremadura

3. 06071 Badajoz

4. Spain

Abstract

Two important issues motivated the present study: the role of the tunnelling contribution at low temperatures and the role of the alkyl fragment in the dynamics.

Funder

Consejería de Educación y Empleo, Junta de Extremadura

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP00701F

Reference67 articles.

1. The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations

2. The Reactions of Deuterium Atoms with Methane and Ethane

3. Energy and chemical reaction. I. Dynamics of simple ionic and atomic processes

4. Evaluated Kinetic Data for Combustion Modelling

5. Computational Study of the Reactions of H Atoms with Chlorinated Alkanes. Isodesmic Reactions for Transition States

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