HgH
X-ray constrained wavefunction
charge density
quantum crystallography
relativistic effects
scaling
Journal
Acta crystallographica. Section A, Foundations and advances
ISSN: 2053-2733
Titre abrégé: Acta Crystallogr A Found Adv
Pays: United States
ID NLM: 101620182
Informations de publication
Date de publication:
01 Jan 2021
01 Jan 2021
Historique:
received:
30
06
2020
accepted:
09
11
2020
entrez:
5
1
2021
pubmed:
6
1
2021
medline:
6
1
2021
Statut:
ppublish
Résumé
The capability of X-ray constrained wavefunction (XCW) fitting to introduce relativistic effects into a non-relativistic wavefunction is tested. It is quantified how much of the reference relativistic effects can be absorbed in the non-relativistic XCW calculation when fitted against relativistic structure factors of a model HgH
Identifiants
pubmed: 33399131
pii: S2053273320014837
doi: 10.1107/S2053273320014837
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
54-66Subventions
Organisme : Agentúra na Podporu Výskumu a Vývoja
ID : APVV-15-0079
Organisme : Agentúra na Podporu Výskumu a Vývoja
ID : APVV-19-0087
Organisme : Vedecká Grantová Agentúra MŠVVaŠ SR a SAV
ID : 1/0719/19
Organisme : Vedecká Grantová Agentúra MŠVVaŠ SR a SAV
ID : 1/0139/20