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Volumn 23, Issue 8, 2002, Pages 794-803

Calculation of electronic g-Tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

(6) Kaupp, Martin a Reviakine, Roman b Malkina, Olga L b Arbuznikov, Alexei a Schimmelpfennig, Bernd c Malkin, Vladimir G b

a UNIVERSITY OF WÜRZBURG (Germany)

b INSTITUTE OF CHEMISTRY (Slovakia)

c ROYAL INSTITUTE OF TECHNOLOGY (Sweden)

Author keywords

Density functional theory; EPR spectroscopy; g tensor; Hybrid functionals; Spin orbit coupling

Indexed keywords

APPROXIMATION THEORY; ELECTRONIC STRUCTURE; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SPECTROSCOPIC ANALYSIS; TENSORS;

ATOMIC MEANFIELD APPROXIMATIONS; LOCAL DENSITY APPROXIMATION;

TRANSITION METALS;

EID: 0036605316 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/jcc.10049 Document Type: Article

Times cited : (173)

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