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
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
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM