Lineshapes in carbon 1s photoelectron spectra of methanol clusters

文献情報

出版日 2006-04-28

DOI 10.1039/B516905D

インパクトファクター 3.676

著者

M. Abu-samha, K. J. Børve, L. J. Sæthre, G. Öhrwall, H. Bergersen, T. Rander, O. Björneholm, M. Tchaplyguine

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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