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