Lineshapes in carbon 1s photoelectron spectra of methanol clusters

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.

Borve, KJ (author)
Saethre, LJ (author)
Ohrwall, G (author)
Bergersen, H (author)
Rander, T (author)
Bjorneholm, O (author)
Tchaplyguine, MaximLund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory(Swepub:lu)maxl-mtc (author)
Lunds universitetMAX IV-laboratoriet (creator_code:org_t)

In:Physical Chemistry Chemical Physics: Royal Society of Chemistry (RSC)8:21, s. 2473-24821463-9084
In:Phys. Chem. Chem. Phys.: Royal Society of Chemistry (RSC)8:21, s. 2473-24821463-9076

By the author/editor: Abu-samha, M; Borve, KJ; Saethre, LJ; Ohrwall, G; Bergersen, H; Rander, T; show more...; Bjorneholm, O; Tchaplyguine, Ma ...; show less...

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