Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes

Journal of Physical Chemistry A

Volumn 112, Issue 34, 2008, Pages 7976-7983

  Zein, Samir ^a   Neese, Frank ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

MANGANESE; MANGANESE COMPOUNDS; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION;

AB-INITIO; METHOD COMPARISON; ZERO-FIELD SPLITTING; ZERO-FIELD SPLITTINGS;

DENSITY FUNCTIONAL THEORY;

EID: 51849146257     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp804062a     Document Type: Article

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