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Lineshapes in carbon 1s photoelectron spectra of methanol clusters
Authors:Abu-samha M  Børve K J  Saethre L J  Ohrwall G  Bergersen H  Rander T  Björneholm O  Tchaplyguine M
Affiliation:Department of Chemistry, University of Bergen, Norway. knut.borve@kj.uibno
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.
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