Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives.
Journal
Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Titre abrégé: Phys Chem Chem Phys
Pays: England
ID NLM: 100888160
Informations de publication
Date de publication:
14 Apr 2021
14 Apr 2021
Historique:
entrez:
20
4
2021
pubmed:
21
4
2021
medline:
21
4
2021
Statut:
ppublish
Résumé
We concisely review the main methodological approaches to model nonadiabatic dynamics in isotropic solutions and their applications. Three general classes of models are identified as the most used to include solvent effects in the simulations. The first model describes the solvent as a set of harmonic collective modes coupled to the solute degrees of freedom, and the second as a continuum, while the third explicitly includes solvent molecules in the calculations. The issues related to the use of these models in semiclassical and quantum dynamical simulations are discussed, as well as the main limitations and perspectives of each approach.
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM