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Site-specific behavior in de-excitation spectra of F3SiCH2CH2Si(CH3)3 in the Si 1s excitation region

J. Chem. Phys. 131, 164309 (2009); doi:10.1063/1.3257639

Published 30 October 2009

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I. H. Suzuki,1 A. Nitta,2 H. Fukuzawa,3 K. Ueda,3 O. Takahashi,4 Y. Tamenori,5 and S. Nagaoka2
1Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), 1-1 Oho, Tsukuba 305-0801, Japan
2Department of Chemistry, Faculty of Science, Ehime University, Matsuyama 790-8577, Japan
3Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan
4Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima 739-8526, Japan
5Japan Synchrotron Radiation Research Institute/SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo-gun 679-5198, Japan
Excitation (total ion yield) and de-excitation (resonant photoemission) spectra have been measured in the Si 1s photoexcitation region of the F3SiCH2CH2Si(CH3)3 molecule using monochromatized undulator radiation. Theoretical calculations within the framework of density functional theory have reproduced the observed total ion yield spectrum very well. The first peak at the lowest photon energy, coming from Si 1s excitation at the trimethyl side into a vacant orbital, induces spectator Auger decays in which the excited electron remains in its valence orbital. The second peak produced through excitation of Si 1s electron at the trifluoride side generates resonant Auger decays in which the excited valence electron remains predominantly also in the valence orbital or is partly shaken up into higher Rydberg orbitals. The third peak generated through Si 1s excitation at the trifluoride side produces resonant Auger decays in which the excited Rydberg electron remains or is partly shaken down to a lower lying valence molecular orbital. These findings exhibit a clear distinction between resonant Auger decays following photoexcitation of Si 1s electrons under different chemical environments. ©2009 American Institute of Physics
History: Received 11 May 2009; accepted 9 October 2009; published 30 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164309/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.80.Eh
    Autoionization, photoionization, and photodetachment of molecules
  • 31.15.E-
    Density-functional theory (atoms and molecules)
  • 33.60.+q
    Photoelectron spectra of molecules
  • YEAR: 2009

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0021-9606 (print)   1089-7690 (online)
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