Full-dimensional analytical potential energy surface describing the gas-phase Cl + C2H6 reaction and kinetics study of rate constants and kinetic isotope effects-Reference-Cited by-同舟云学术

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

Published:2018 Issue:6 Volume:20 Page:3925-3938
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Rangel Cipriano¹²³⁴,Espinosa-Garcia Joaquin¹²³⁴^ORCID

Affiliation:

1. Departamento de Química Física and Instituto de Computación Científica Avanzada

2. Universidad de Extremadura

3. 06071 Badajoz

4. Spain

Abstract

Within the Born–Oppenheimer approximation a full-dimensional analytical potential energy surface, PES-2017, was developed for the gas-phase hydrogen abstraction reaction between the chlorine atom and ethane, which is a nine body system.

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/C7CP07592H

Reference80 articles.

1. A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

2. Classical trajectory studies of the reaction CH4+H→CH3+H2

3. Interpolated potential energy surface for abstraction and exchange reactions of NH3 + H and deuterated analogues

4. Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction

5. High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

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