A fast and robust trajectory surface hopping method: Application to the intermolecular photodissociation of a carbon dioxide dimer cation (CO


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:
28 Apr 2021
Historique:
entrez: 4 5 2021
pubmed: 5 5 2021
medline: 5 5 2021
Statut: ppublish

Résumé

Our recently developed trajectory surface hopping method uses numerical time derivatives of adiabatic potential gradients to estimate the nonadiabatic transition probability and the hopping direction. To demonstrate the practicality of the novel method, we applied it to the intermolecular photodissociation of a carbon dioxide dimer cation (CO

Identifiants

pubmed: 33940846
doi: 10.1063/5.0045402
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

164108

Auteurs

Manabu Kanno (M)

Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.

Toshiaki Maeda (T)

Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.

Yuji Nakashima (Y)

Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.

Fuminori Misaizu (F)

Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.

Hirohiko Kono (H)

Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.

Classifications MeSH