Full-dimensional potential energy surface for the H + CH<sub>3</sub>OH reaction. Theoretical kinetics and dynamics study-Reference-Cited by-同舟云学术

Full-dimensional potential energy surface for the H + CH₃OH reaction. Theoretical kinetics and dynamics study

Published:2022 Issue:20 Volume:24 Page:12501-12512
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Rangel Cipriano¹^ORCID,Espinosa-García Joaquín¹^ORCID,Corchado José C.¹^ORCID

Affiliation:

1. Área de Química Física, Facultad de Ciencias, and Instituto de Computación Científica Avanzada (ICCAEx). Universidad de Extremadura, Avenida de Elvas S/N, 06006 Badajoz, Spain

Abstract

The dynamics and kinetics of the abstraction reactions of hydrogen atoms with methanol have been studied using quasi-classical trajectory calculations and variational transition state theory with tunnelling corrections, based on a new analytical potential energy surface (PES).

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00864E

Reference50 articles.

1. Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling

2. A novel assessment of the role of the methyl radical and water formation channel in the CH3OH + H reaction

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4. Elementary Reactions in the Methanol Oxidation System. Part I: Establishment of the Mechanism and Modelling of Laminar Burning Velocities

5. Kinetics of the pyrolysis of methanol

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