Sulfur-Metal Orbital Hybridization in Sulfur-Bearing Compounds Studied by X-ray Emission Spectroscopy
2010 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 49, no 14, 6468-6473 p.Article in journal (Refereed) Published
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 beta emission to the cation and the local symmetry is discussed.
Place, publisher, year, edition, pages
2010. Vol. 49, no 14, 6468-6473 p.
IdentifiersURN: urn:nbn:se:su:diva-50279DOI: 10.1021/ic100304zISI: 000279621200032OAI: oai:DiVA.org:su-50279DiVA: diva2:381567
authorCount :92010-12-282010-12-222010-12-28Bibliographically approved