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Core excitations of naphthalene: Vibrational structure versus chemical shifts

Minkov, I; Gel'mukhanov, F; Friedlein, R; Osikowicz, W; Suess, C; Ohrwall, G; Ristinmaa Sörensen, Stacey LU ; Braun, S; Murdey, R and Salaneck, WR, et al. (2004) In Journal of Chemical Physics 121(12). p.5733-5739
Abstract
High-resolution x-ray photoelectron emission (XPS) and near-edge x-ray absorption fine structure (NEXAFS) spectra of naphthalene are analyzed in terms of the initial state chemical shifts and the vibrational fine structure of the excitations. Carbon atoms located at peripheral sites experience only a small chemical shift and exhibit rather similar charge-vibrational coupling, while the atoms in the bridging positions differ substantially. In the XPS spectra, C-H stretching modes provide important contributions to the overall shape of the spectrum. In contrast, the NEXAFS spectrum contains only vibrational progressions from particular C-C stretching modes. The accuracy of ab initio calculations of absolute electronic transition energies is... (More)
High-resolution x-ray photoelectron emission (XPS) and near-edge x-ray absorption fine structure (NEXAFS) spectra of naphthalene are analyzed in terms of the initial state chemical shifts and the vibrational fine structure of the excitations. Carbon atoms located at peripheral sites experience only a small chemical shift and exhibit rather similar charge-vibrational coupling, while the atoms in the bridging positions differ substantially. In the XPS spectra, C-H stretching modes provide important contributions to the overall shape of the spectrum. In contrast, the NEXAFS spectrum contains only vibrational progressions from particular C-C stretching modes. The accuracy of ab initio calculations of absolute electronic transition energies is discussed in the context of minute chemical shifts, the vibrational fine structure, and the state multiplicity. (Less)
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Contribution to journal
publication status
published
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Journal of Chemical Physics
volume
121
issue
12
pages
5733 - 5739
publisher
American Institute of Physics
external identifiers
  • wos:000223872000020
  • scopus:5444257939
ISSN
0021-9606
DOI
10.1063/1.1784450
language
English
LU publication?
yes
id
f5e6c8a4-ff49-4e99-b8c2-6131022ca577 (old id 267391)
date added to LUP
2007-10-26 16:55:08
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2017-02-19 03:29:28
@article{f5e6c8a4-ff49-4e99-b8c2-6131022ca577,
  abstract     = {High-resolution x-ray photoelectron emission (XPS) and near-edge x-ray absorption fine structure (NEXAFS) spectra of naphthalene are analyzed in terms of the initial state chemical shifts and the vibrational fine structure of the excitations. Carbon atoms located at peripheral sites experience only a small chemical shift and exhibit rather similar charge-vibrational coupling, while the atoms in the bridging positions differ substantially. In the XPS spectra, C-H stretching modes provide important contributions to the overall shape of the spectrum. In contrast, the NEXAFS spectrum contains only vibrational progressions from particular C-C stretching modes. The accuracy of ab initio calculations of absolute electronic transition energies is discussed in the context of minute chemical shifts, the vibrational fine structure, and the state multiplicity.},
  author       = {Minkov, I and Gel'mukhanov, F and Friedlein, R and Osikowicz, W and Suess, C and Ohrwall, G and Ristinmaa Sörensen, Stacey and Braun, S and Murdey, R and Salaneck, WR and Agren, H},
  issn         = {0021-9606},
  language     = {eng},
  number       = {12},
  pages        = {5733--5739},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Core excitations of naphthalene: Vibrational structure versus chemical shifts},
  url          = {http://dx.doi.org/10.1063/1.1784450},
  volume       = {121},
  year         = {2004},
}