Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory

Journal of Physical Chemistry A

Volumn 116, Issue 9, 2012, Pages 2268-2277

  Seidu, Issaka ^a   Zhekova, Hristina R ^a   Seth, Michael ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BROKEN SYMMETRY; DFT METHOD; DINUCLEAR; DINUCLEAR COMPLEX; EXCHANGE COUPLING CONSTANTS; FUNCTIONALS; HYBRID FUNCTIONALS; J VALUE; SECOND ORDERS; SPIN-FLIP;

EXPERIMENTS;

EXCHANGE COUPLING;

COPPER; ORGANOMETALLIC COMPOUND;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

COPPER; MODELS, MOLECULAR; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY;

EID: 84858067027     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp209507n     Document Type: Article

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