Assessment of higher-order spin-orbit effects on electronic g-tensors of d1 transition-metal complexes by relativistic two- and four-component methods

Theoretical Chemistry Accounts

Volumn 129, Issue 3-5, 2011, Pages 715-725

  Hrobárik, Peter ^a,b   Repiský, Michal ^b,c   Komorovský, Stanislav ^b   Hrobáriková, Veronika ^a   Kaupp, Martin ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

^c UNIVERSITY OF TROMSØ   (Norway)

Author keywords

Biological transition metal sites; Density functional theory (DFT); Dirac Kohn Sham method; Douglas Kroll Hess Hamiltonian; Electron paramagnetic resonance (EPR); g Tensor; Relativistic effects; Spin orbit coupling; Transition metal complexes

Indexed keywords

EID: 79955942487     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-0951-7     Document Type: Article

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