Sulfur 1s excitation of S[sub 2] and S[sub 8]: Core–valence- and valence–valence–exchange interaction and geometry-specific transitions

Ru¨hl, E.; Flesch, R.; Tappe, W.; Novikov, D.; Kosugi, N.
February 2002
Journal of Chemical Physics;2/22/2002, Vol. 116 Issue 8, p3316
Academic Journal
Sulfur 1s excitation of S[sub 2] and S[sub 8] is reported. The experiments made use of monochromatic synchrotron radiation from the BW-1 beam line at the HASYLAB (Hamburg, Germany), where total cation yields and photoionization mass spectra were investigated as a function of the source temperature that was used for evaporation of α-sulfur. The near-edge structure undergoes characteristic changes as a function of the source temperature, reflecting significant size- and geometry-dependent changes in electronic structure of the sulfur clusters. The detailed analysis of the near-edge features is obtained from ab initio (MR-SDCI) calculations that focus on S[sub 8] and S[sub 2]. The present results are discussed in comparison to previous work on inner-shell excited sulfur clusters as well as condensed sulfur. The near-edge structure of S[sub 2] is compared to that of O[sub 2] and Se[sub 2], yielding characteristic differences in core-valence and valence-valence-exchange interaction.


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