Ab initio calculations of X-ray spectra: Atomic multiplet and molecular orbital effects in a multiconfigurational scf approach to the L-edge spectra of transition metal complexes

Journal of Physical Chemistry Letters

Volumn 3, Issue 23, 2012, Pages 3565-3570

  Josefsson, Ida ^a   Kunnus, Kristjan ^b   Schreck, Simon ^b   Föhlisch, Alexander ^b   De Groot, Frank ^c   Wernet, Philippe ^b   Odelius, Michael ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b HAHN MEITNER INSTITUT   (Germany)

^c UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO APPROACH; AB INITIO CALCULATIONS; ATOMIC ELECTRON; CHEMICAL INTERACTIONS; EXCITED ELECTRONIC STATE; INTRA-ATOMIC; IRON COMPLEX; QUANTUM CHEMICAL; QUANTUM CHEMICAL CALCULATIONS; RESONANT INELASTIC X-RAY SCATTERING; TRANSITION-METAL COMPLEX; VALENCE ELECTRONIC STRUCTURE; X-RAY SPECTRA;

ATOMS; ELECTRONIC STRUCTURE; IRON COMPOUNDS; METAL COMPLEXES; MOLECULAR ORBITALS; TRANSITION METALS; X RAY ANALYSIS; X RAY SPECTROGRAPHS;

CALCULATIONS;

EID: 84870799212     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301479j     Document Type: Article

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