Ferromagnetic coupling behavior in oxo-bridged binuclear bis(η5-cyclopentadienyl)titanium(III) complex (Cp2Ti)2(μ-O): A density functional theory combined with broken-symmetry approach

Journal of Physical Chemistry A

Volumn 106, Issue 25, 2002, Pages 6161-6166

  Ren, Qinghua ^a   Chen, Zhida ^a   Ren, Jie ^a   Wei, Haiyan ^a   Feng, Wentao ^a   Zhang, Lei ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BROKEN SYMMETRY APPROACH; FERROMAGNETIC COUPLING; OXOBRIDGED BINUCLEAR BISCYCLOPENTADIENYLTITANIUM COMPLEX; SINGLE OCCUPIED MOLECULAR ORBITALS;

ANTIFERROMAGNETISM; FERROMAGNETISM; MOLECULAR DYNAMICS; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION;

TITANIUM COMPOUNDS;

EID: 0037183053     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014368+     Document Type: Article

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