Lineshapes in carbon 1s photoelectron spectra of methanol clusters
(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:
https://lup.lub.lu.se/record/408509
- author
- Abu-samha, M ; Borve, KJ ; Saethre, LJ ; Ohrwall, G ; Bergersen, H ; Rander, T ; Bjorneholm, O and Tchaplyguine, Maxim LU
- organization
- publishing date
- 2006
- 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
- 2022-01-28 23:28:32
@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}},
}