Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium.
Journal
Journal of chemical and engineering data
ISSN: 0021-9568
Titre abrégé: J Chem Eng Data
Pays: United States
ID NLM: 17840090R
Informations de publication
Date de publication:
14 Dec 2023
14 Dec 2023
Historique:
received:
28
09
2023
revised:
08
11
2023
accepted:
13
11
2023
medline:
20
12
2023
pubmed:
20
12
2023
entrez:
20
12
2023
Statut:
epublish
Résumé
The four-body nonadditive contribution to the energy of four helium atoms is calculated and fitted for all geometries for which the internuclear distances exceed a small minimum value. The interpolation uses an active learning approach based on Gaussian processes. Asymptotic functions are used to calculate the nonadditive energy when the four helium atoms form distinct subclusters. The resulting four-body potential is used to compute the fourth virial coefficient
Identifiants
pubmed: 38115915
doi: 10.1021/acs.jced.3c00578
pmc: PMC10726306
doi:
Types de publication
Journal Article
Langues
eng
Pagination
3257-3264Informations de copyright
© 2023 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.