Core excitations of naphthalene: Vibrational structure versus chemical shifts
(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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https://lup.lub.lu.se/record/267391
- author
- organization
- publishing date
- 2004
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 121
- issue
- 12
- pages
- 5733 - 5739
- publisher
- American Institute of Physics (AIP)
- 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
- 2016-04-01 11:52:11
- date last changed
- 2024-04-08 16:30:41
@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 (AIP)}}, series = {{Journal of Chemical Physics}}, title = {{Core excitations of naphthalene: Vibrational structure versus chemical shifts}}, url = {{http://dx.doi.org/10.1063/1.1784450}}, doi = {{10.1063/1.1784450}}, volume = {{121}}, year = {{2004}}, }