Advanced

Lineshapes in carbon 1s photoelectron spectra of methanol clusters

Abu-samha, M ; Borve, KJ ; Saethre, LJ ; Ohrwall, G ; Bergersen, H ; Rander, T ; Bjorneholm, O and Tchaplyguine, Maxim LU (2006) In Physical Chemistry Chemical Physics 8(21). p.2473-2482
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
; ; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
8
issue
21
pages
2473 - 2482
publisher
Royal Society of Chemistry
external identifiers
  • wos:000237785200005
  • pmid:16721431
  • scopus:33744551447
ISSN
1463-9084
DOI
10.1039/b516905d
language
English
LU publication?
yes
id
1d04c39e-e8b5-485a-9f7f-99669db2a413 (old id 408509)
date added to LUP
2016-04-01 16:58:39
date last changed
2020-08-19 06:13:10
@article{1d04c39e-e8b5-485a-9f7f-99669db2a413,
  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.},
  author       = {Abu-samha, M and Borve, KJ and Saethre, LJ and Ohrwall, G and Bergersen, H and Rander, T and Bjorneholm, O and Tchaplyguine, Maxim},
  issn         = {1463-9084},
  language     = {eng},
  number       = {21},
  pages        = {2473--2482},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {Lineshapes in carbon 1s photoelectron spectra of methanol clusters},
  url          = {http://dx.doi.org/10.1039/b516905d},
  doi          = {10.1039/b516905d},
  volume       = {8},
  year         = {2006},
}