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.
Abu-samha
M
M
Department of Chemistry, University of Bergen, Norway. knut.borve@kj.uibno
Børve
K J
KJ
Saethre
L J
LJ
Ohrwall
G
G
Bergersen
H
H
Rander
T
T
Björneholm
O
O
Tchaplyguine
M
M