Lineshapes in carbon 1s photoelectron spectra of methanol clusters
Author
Summary, in English
A general protocol for theoretical modeling of inner-shell photoelectron spectra of molecular clusters is presented and applied to C1s spectra of oligomers and medium-sized clusters of methanol. The protocol employs molecular dynamics for obtaining cluster geometries and a polarizable force field for computing site-specific chemical shifts in ionization energy and linewidth. Comparisons to spectra computed from first-principle theories are used to establish the accuracy of the proposed force field approach. The model is used to analyze the C1s photoelectron spectrum of medium-sized clusters in terms of surface and bulk contributions. By treating the surface-to-bulk ratio as an adjustable parameter, satisfactory fits are obtained to experimental C1s spectra of a beam of methanol clusters.
Department/s
Publishing year
2006
Language
English
Pages
2473-2482
Publication/Series
Physical Chemistry Chemical Physics
Volume
8
Issue
21
Document type
Journal article
Publisher
Royal Society of Chemistry
Topic
- Physical Sciences
- Natural Sciences
Status
Published
ISBN/ISSN/Other
- ISSN: 1463-9084