Inorganic Chemistry · 2010 · 65 citations · 30 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistrySpectroscopyAb Initio MethodsDensity Functional TheoryMolecular Orbital TheorySulfur ChemistrySulfur CompoundsX-ray SpectroscopyElectronic Structure AnalysisExcited StatesLocalized Molecular OrbitalsMetal-sulfur BondingOrbital HybridizationSymmetry In Molecular OrbitalsX-ray ChemistryX-ray Emission Spectroscopy
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.
30