Broken symmetry density functional study of a mixed-valence unsymmetrical dinuclear iron complex

International Journal of Quantum Chemistry

Volumn 110, Issue 5, 2010, Pages 1048-1055

  Ferreira, Dalva E C ^a   De Almeida, Wagner B ^a   Neves, Ademir ^b   Rocha, Willian R ^a  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

^b FEDERAL UNIVERSITY OF SANTA CATARINA   (Brazil)

Author keywords

Broken symmetry; DFT; Magnetic coupling constant; Mixed valence compounds

Indexed keywords

ANTIFERROMAGNETIC COUPLING; BINUCLEAR COMPLEXES; BRIDGING LIGANDS; BROKEN SYMMETRY; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY-FUNCTIONAL STUDY; DINUCLEAR; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL VALUES; FUNCTIONALS; GEOMETRY OPTIMIZATION; HEISENBERG EXCHANGE; HIGH SPINS; IRON CENTERS; IRON COMPLEX; J VALUE; MAGNETIC COUPLING CONSTANTS; MIXED VALENCE; MIXED VALENCE COMPOUNDS; SPIN MULTIPLICITY; SPIN STATE; UNSYMMETRICAL; WEAK COUPLINGS;

ANTIFERROMAGNETISM; CARBOXYLATION; COMPUTATIONAL GEOMETRY; IRON COMPOUNDS; MAGNETIC COUPLINGS; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 76649089289     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22086     Document Type: Article

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