G- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)2- and Ni(CO)3H as model complexes for the active center of [NiFe]-hydrogenase

Journal of Physical Chemistry A

Volumn 105, Issue 2, 2001, Pages 416-425

  Stein, Matthias ^a,d   Van Lenthe, Erik ^a,c   Baerends, Evert J ^a   Lubitz, Wolfgang ^a,b,d  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c Max Volmer Institut Für Biophysikalische Chemie Und Biochemie   (Germany)

^d Theoretical Chemistry   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; COMPLEXATION; COMPUTER SIMULATION; ELECTRONS; ENZYMES; INTEGRATION; MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION;

BISMALEONITRILEDITHIOLATONICKELATE; HYDROGENASE; HYPERFINE TENSORS; NICKELTRICARBONYLHYDRIDE; RELATIVISTIC EFFECTS; SCALAR RELATIVISTIC EFFECTS; SPIN ORBIT COUPLING; ZERO ORDER REGULAR APPROXIMATION;

NICKEL COMPOUNDS;

EID: 0035135780     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002455g     Document Type: Article

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