Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory

Journal of Chemical Physics

Volumn 135, Issue 18, 2011, Pages

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

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE ACTIVE SPACE; COPPER SYSTEMS; DIFFERENCE-DEDICATED CONFIGURATION INTERACTIONS; EXCHANGE COUPLING CONSTANTS; FUNCTIONAL YIELD; J VALUE; METAL CLUSTER; MULTI REFERENCE; SECOND ORDER PERTURBATION THEORY; SECOND ORDERS; SPIN-FLIP; WAVE-FUNCTION BASED METHODS;

COPPER; EXCHANGE COUPLING; EXPERIMENTS; PERTURBATION TECHNIQUES; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

COPPER; ORGANOMETALLIC COMPOUND;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

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

EID: 81155145922     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3658643     Document Type: Article

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