F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface-Reference-Cited by-同舟云学术

F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface

Published:2018 Issue:30 Volume:20 Page:19860-19870
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Espinosa-Garcia J.¹²³⁴^ORCID,Corchado J. C.¹²³⁴^ORCID,Garcia-Chamorro M.¹²³⁴^ORCID,Rangel C.¹²³⁴^ORCID

Affiliation:

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

2. Universidad de Extremadura

3. 06071 Badajoz

4. Spain

Abstract

An exhaustive kinetics study was performed for the title reaction using two theoretical approaches: variational transition-state theory and quasi-classical trajectory calculations, based on an original new analytical full-dimensional potential energy surface, named PES-2018, which has been fitted to high-level ab initio calculations.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP03103G

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