VTST and RPMD kinetics study of the nine-body X + C2H6 (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces-Reference-Cited by-同舟云学术

VTST and RPMD kinetics study of the nine-body X + C2H6 (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces

Published:2020 Issue:24 Volume:22 Page:13790-13801
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,Bhowmick Somnath⁵⁶⁷⁸^ORCID,Suleimanov Yury V.⁵⁶⁷⁸^ORCID

Affiliation:

1. Departamento de Quimica Fisica and Instituto de Computacion Cientifica Avanzada

2. Universidad de Extremadura

3. 06071 Badajoz

4. Spain

5. Computation-based Science and Technology Research Center, The Cyprus Institute

6. 20 Konstantinou Kavafi Street

7. Nicosia 2121

8. Cyprus

Abstract

The X + C₂H₆ (X ≡ H, Cl, F) reaction rate constant has been calculated within a wide temperature range (189–2000 K) using variational transition state theory with multidimensional tunnelling and ring polymer molecular dynamics methods.

Funder

European Regional Development Fund

Russian Foundation for Basic Research

Research Promotion Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02238A

Reference72 articles.

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2. Full-dimensional analytical potential energy surface describing the gas-phase Cl + C2H6 reaction and kinetics study of rate constants and kinetic isotope effects

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

4. Concepts in reaction dynamics

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