Extracting the electronic structure signal from X-ray and electron scattering in the gas phase.
X-ray scattering
ab initio
electron scattering
gas phase
Journal
Journal of synchrotron radiation
ISSN: 1600-5775
Titre abrégé: J Synchrotron Radiat
Pays: United States
ID NLM: 9888878
Informations de publication
Date de publication:
01 Mar 2024
01 Mar 2024
Historique:
medline:
22
2
2024
pubmed:
22
2
2024
entrez:
22
2
2024
Statut:
aheadofprint
Résumé
X-ray and electron scattering from free gas-phase molecules is examined using the independent atom model (IAM) and ab initio electronic structure calculations. The IAM describes the effect of the molecular geometry on the scattering, but does not account for the redistribution of valence electrons due to, for instance, chemical bonding. By examining the total, i.e. energy-integrated, scattering from three molecules, fluoroform (CHF
Identifiants
pubmed: 38385277
pii: S1600577524000067
doi: 10.1107/S1600577524000067
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : National Science Foundation
ID : CHE-1953839
Organisme : Engineering and Physical Sciences Research Council
ID : EP/V049240/2
Organisme : Engineering and Physical Sciences Research Council
ID : EP/X026698/1
Organisme : Engineering and Physical Sciences Research Council
ID : EP/X026973/1
Organisme : Leverhulme Trust
ID : RPG-2020-208
Informations de copyright
open access.