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https://hdl.handle.net/10119/4518
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| Title: | Core excitations of naphthalene: Vibrational structure versus chemical shifts |
| Authors: | Minkov, I.
Gel'mukhanov, F.
Friedlein, R.
Osikowicz, W.
Suess, C.
Ohrwall, G.
Sorensen, S. L.
Braun, S.
Murdey, R.
Salaneck, W. R. and Agren, H. |
| Issue Date: | 2004-09-22 |
| Publisher: | American Institute of Physics |
| Magazine name: | Journal of Chemical Physics |
| Volume: | 121 |
| Number: | 12 |
| Start page: | 5733 |
| End page: | 5739 |
| DOI: | 10.1063/1.1784450 |
| 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. |
| Rights: | Copyright 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in I. Minkov, F. Gel'mukhanov, R. Friedlein, W. Osikowicz, C. Suess, G. Ohrwall, S. L. Sorensen, S. Braun, R. Murdey, W. R. Salaneck, H. Agren, Journal of Chemical Physics, 121(12), 5733-5739 (2004) and may be found at http://link.aip.org/link/?JCPSA6/121/5733/1 |
| URI: | https://hdl.handle.net/10119/4518 |
| Material Type: | publisher |
| Appears in Collections: | c10-1. 雑誌掲載論文 (Journal Articles)
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