How to obtain reaction free energies from free-energy profiles.
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:
21 Mar 2022
21 Mar 2022
Historique:
entrez:
23
3
2022
pubmed:
24
3
2022
medline:
24
3
2022
Statut:
ppublish
Résumé
For chemical reactions that occur via the rearrangement of atoms from a configuration about one minimum (reactant, R) of the potential energy surface (PES) to a configuration about another minimum (product, P), an exact relation between the Helmholtz reaction free energy (ΔF
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM