Dynamical calculations of O(3P) + OH(2Π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates-Reference-Cited by-同舟云学术

Dynamical calculations of O(3P) + OH(2Π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates

Published:2021 Issue:38 Volume:23 Page:21784-21796
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ghosh Sandip¹,Sharma Rahul²^ORCID,Adhikari Satrajit¹^ORCID,Varandas António J. C.³⁴⁵^ORCID

Affiliation:

1. School of Chemical Sciences, Indian Association for the Cultivation of Science, 2A & 2B Raja S. C. Mullick Road, Jadavpur, Kolkata-700032, West Bengal, India

2. Department of Chemistry, St. Xaviers' College, Kolkata-700016, West Bengal, India

3. School of Physics and Physical Engineering, Qufu Normal University, 273165 Qufu, China

4. Department of Physics, Universidade Federal do Espírito Santo, 29075-910 Victória, Brazil

5. Departamento de Qumica, and Centro de Qumica, Universidade de Coimbra, 3004-535 Coimbra, Portugal

Abstract

Using the rate constant obtained by fully coupled 3D time-dependent wavepacket method for forward and backward reactions, we calculate Keq(T) for the reversible process [H + O2 ⇌ O + OH] and compare with experimental measurements.

Funder

Science and Engineering Research Board

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação para a Ciência e a Tecnologia

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02488D

Reference100 articles.