Chemical reaction thresholds according to classical-limit quantum dynamics-Reference-Cited by-同舟云学术

Chemical reaction thresholds according to classical-limit quantum dynamics

Published:2022-09-07 Issue:9 Volume:157 Page:094114
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Bonnet L.¹^ORCID,Crespos C.¹^ORCID,Monnerville M.²^ORCID

Affiliation:

1. Univ. Bordeaux, CNRS, Bordeaux INP, ISM, UMR 5255, F-33400 Talence, France

2. Univ. Lille, CNRS, PhLAM, UMR 8523, 59655 Villeneuve d’Ascq, France

Abstract

Classical-limit quantum dynamics is used to explain the origin of the quantum thresholds of chemical reactions from their classical dynamics when these are vibrationally nonadiabatic across the interaction region. This study is performed within the framework of an elementary model of chemical reaction that mimics the passage from the free rotation of the reagents to the bending vibration at the transition state to the free rotation of the products.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0101311

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