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Lineshapes in carbon 1s photoelectron spectra of methanol clusters

  • M Abu-samha
  • KJ Borve
  • LJ Saethre
  • G Ohrwall
  • H Bergersen
  • T Rander
  • O Bjorneholm
  • Maxim Tchaplyguine
Publiceringsår: 2006
Språk: Engelska
Sidor: 2473-2482
Publikation/Tidskrift/Serie: Physical Chemistry Chemical Physics
Volym: 8
Nummer: 21
Dokumenttyp: Artikel i tidskrift
Förlag: Royal Society of Chemistry


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.


  • Physical Sciences
  • Natural Sciences


  • ISSN: 1463-9084

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