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Sulfur-Metal Orbital Hybridization in Sulfur-Bearing Compounds Studied by X-ray Emission Spectroscopy
Universita di Camerino, Italy.
Universita di Camerino, Italy.
Universita di Camerino, Italy.
European Synchrotron Radiation Facility (ESRF).
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2010 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 49, 6468-6473 p.Article in journal (Refereed) Published
Abstract [en]



The electronic structure and ligand environment of sulfur was investigated in various sulfur-containing compounds with different structures and chemical states by using X-ray emission spectroscopy (XES). Calculations were performed using density functional theory (DFT) as implemented in the StoBe code. The sulfur chemical state and atomic environment is discussed in terms of the molecular orbitals and partial charges that are obtained from the calculations. The main spectral features can be modeled using our calculational approach. The sensitivity of the K β

emission to thecation and the local symmetry is discussed.

Place, publisher, year, edition, pages
2010. Vol. 49, 6468-6473 p.
URN: urn:nbn:se:su:diva-47108DOI: 10.1021/ic100304zOAI: diva2:373032
Available from: 2010-11-29 Created: 2010-11-29 Last updated: 2011-01-11Bibliographically approved

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Pettersson, Lars G.M.
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