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

Research output: Contribution to journalArticlepeer-review

22 Citations (SciVal)

Abstract

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.
Original languageEnglish
Pages (from-to)2473-2482
JournalPhysical Chemistry Chemical Physics
Volume8
Issue number21
DOIs
Publication statusPublished - 2006

Subject classification (UKÄ)

  • Physical Sciences
  • Natural Sciences

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