Multistructural partition function truncation and its effect on the thermal rate constants-Reference-Cited by-同舟云学术

Multistructural partition function truncation and its effect on the thermal rate constants

Published:2023 Issue:29 Volume:25 Page:19512-19523
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nascimento Joel Leitão¹^ORCID,Passos Maiara Oliveira¹^ORCID,Alves Tiago Vinicius¹^ORCID

Affiliation:

1. Departamento de Físico-Química, Instituto de Química-Universidade Federal da Bahia. Rua Barão de Jeremoabo, 147, Salvador, Bahia, 40170-115, Brazil

Abstract

Thermal rate constants for the hydrogen abstraction reaction of methyl pentanoate were calculated using the multistructural canonical variational theory with small-curvature tunneling (MS-CVT/SCT).

Funder

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP02401F

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5. Experimental and Detailed Kinetic Modeling Study of Ethyl Pentanoate (Ethyl Valerate) Oxidation in a Jet Stirred Reactor and Laminar Burning Velocities in a Spherical Combustion Chamber

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