The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations-Reference-Cited by-同舟云学术

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

Published:2019 Issue:24 Volume:21 Page:13347-13355
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Espinosa-Garcia Joaquin¹²³⁴^ORCID,Garcia-Chamorro Moises¹²³⁴^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

Using as input data high-level structure electronic calculations, a new full-dimensional analytical potential energy surface (PES), named PES-2018, was developed for the title reaction, which is a valence bond/molecular mechanics based surface that depends on a set of adjustable parameters.

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/C9CP00699K

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