Ring Polymer Molecular Dynamics Approach to Quantum Dissociative Chemisorption Rates.
Journal
The journal of physical chemistry letters
ISSN: 1948-7185
Titre abrégé: J Phys Chem Lett
Pays: United States
ID NLM: 101526034
Informations de publication
Date de publication:
10 Aug 2023
10 Aug 2023
Historique:
medline:
2
8
2023
pubmed:
2
8
2023
entrez:
2
8
2023
Statut:
ppublish
Résumé
A ring polymer molecular dynamics (RPMD) method is proposed for the calculation of the dissociative chemisorption rate coefficient on surfaces. The RPMD rate theory is capable of handling quantum effects such as the zero-point energy and tunneling in dissociative chemisorption, while it relies on classical trajectories for the simulation. Applications to H
Identifiants
pubmed: 37531595
doi: 10.1021/acs.jpclett.3c01848
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM