Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

Inorganica Chimica Acta

Volumn 361, Issue 4, 2008, Pages 965-972

  DeBeer George, Serena ^a   Petrenko, Taras ^b   Neese, Frank ^b  

^a SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

Ligand K edge XAS; Metal tetrachloride complexes; Time dependent density functional calculations; X ray absorption spectroscopy

Indexed keywords

DENSITY FUNCTIONAL THEORY; LIGANDS; SOLVATION; X RAY ABSORPTION SPECTROSCOPY;

CALCULATED SPECTRUM; DENSITY FUNCTIONALS; ELECTRIC QUADRUPOLES; K-EDGE SPECTRA; MAGNETIC DIPOLE; RELATIVISTICS; SCALAR-RELATIVISTIC EFFECTS; TIME-DEPENDENT DENSITY FUNCTIONAL CALCULATIONS;

CHLORINE;

EID: 39049087114     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2007.05.046     Document Type: Article

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