title: Sulfur-metal orbital hybridization in sulfur-bearing compounds studied by X-ray emission spectroscopy.
abstract: 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 Kbeta emission to the cation and the local symmetry is discussed.
authors.affiliation: European Synchrotron Radiation Facility (ESRF), BP 220, 38043 Grenoble Cedex 9, France. mori@esrf.fr
authors.forename: R Alonso
authors.initials: RA
authors.lastname: Mori
authors.forename: E
authors.initials: E
authors.lastname: Paris
authors.forename: G
authors.initials: G
authors.lastname: Giuli
authors.forename: S G
authors.initials: SG
authors.lastname: Eeckhout
authors.forename: M
authors.initials: M
authors.lastname: Kavcic
authors.forename: M
authors.initials: M
authors.lastname: Zitnik
authors.forename: K
authors.initials: K
authors.lastname: Bucar
authors.forename: L G M
authors.initials: LG
authors.lastname: Pettersson
authors.forename: P
authors.initials: P
authors.lastname: Glatzel