Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes.


Journal

The Journal of chemical physics
ISSN: 1089-7690
Titre abrégé: J Chem Phys
Pays: United States
ID NLM: 0375360

Informations de publication

Date de publication:
14 Sep 2021
Historique:
entrez: 16 9 2021
pubmed: 17 9 2021
medline: 17 9 2021
Statut: ppublish

Résumé

Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate fully quantum mechanical approaches, such as the close-coupling method. In this study, we report on the theoretical prediction of temperature-dependent state-to-state rate coefficients for these complex-mode processes, using a statistical quantum method. This statistical adiabatic channel model is benchmarked by a direct comparison using accurate rate coefficients from the literature for a number of systems (H

Identifiants

pubmed: 34525820
doi: 10.1063/5.0062388
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

104302

Auteurs

Maarten Konings (M)

KU Leuven, Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry, Celestijnenlaan 200F, 3001 Leuven, Belgium.

Benjamin Desrousseaux (B)

Université de Rennes 1, CNRS, IPR (Institut de Physique de Rennes) - UMR 6251, F-35000 Rennes, France.

François Lique (F)

Université de Rennes 1, CNRS, IPR (Institut de Physique de Rennes) - UMR 6251, F-35000 Rennes, France.

Jérôme Loreau (J)

KU Leuven, Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry, Celestijnenlaan 200F, 3001 Leuven, Belgium.

Classifications MeSH