Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: A case study

Journal of the American Chemical Society

Volumn 128, Issue 31, 2006, Pages 10213-10222

  Neese, Frank ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTER SIMULATION; FUNCTIONS; PROBABILITY DENSITY FUNCTION;

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD (CASSCF) WAVE FUNCTIONS; SPIN-ORBIT COUPLING (SOC); SPIN-ORBIT MEAN-FIELD (SOMF) APPROXIMATION; ZERO-FIELD SPLITTING (ZFS);

TRANSITION METAL COMPOUNDS;

TRANSITION ELEMENT;

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; CALCULATION; CIRCULAR DICHROISM; COMPLEX FORMATION; ELECTRON SPIN RESONANCE; MAGNETIC FIELD; MEASUREMENT; MOSSBAUER SPECTROSCOPY; QUANTITATIVE ANALYSIS;

EID: 33746903125     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja061798a     Document Type: Article

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