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
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.

Auteurs

Thomas Northey (T)

Department of Chemistry, Brown University, Providence, RI 02912, USA.

Adam Kirrander (A)

Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

Peter M Weber (PM)

Department of Chemistry, Brown University, Providence, RI 02912, USA.

Classifications MeSH