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Lineshapes in carbon 1s photoelectron spectra of methanol clusters

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Author

  • M Abu-samha
  • KJ Borve
  • LJ Saethre
  • G Ohrwall
  • H Bergersen
  • T Rander
  • O Bjorneholm
  • Maxim Tchaplyguine

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