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

Author:

Espinosa-Garcia Joaquin1234ORCID,Garcia-Chamorro Moises1234ORCID,Corchado Jose C.1234ORCID

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

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