Hybrid DFT study of electronic structure on quasi-one-dimensional halogen-bridged binuclear metal complexes (MMX)

Polyhedron

Volumn 22, Issue 14-17, 2003, Pages 2027-2038

  Nakano, Shuhei ^a   Kitagawa, Yasutaka ^a   Kawakami, Takashi ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Effective exchange interaction; Hybrid density functional theory; MMX; Ni2(dta)4I

Indexed keywords

CHEMICAL BONDS; DENSITY (OPTICAL); DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; METAL COMPLEXES; MOLECULAR ORBITALS; SPIN DENSITY WAVES;

BINUCLEAR METAL COMPLEXES; EFFECTIVE EXCHANGE INTERACTION; ELECTRONIC.STRUCTURE; HALOGEN-BRIDGED; HYBRID DENSITY FUNCTIONAL THEORY; MMX; NI2(DTA)4I; OCCUPATION NUMBERS; QUASI-ONE DIMENSIONAL; QUASI-ONE-DIMENSIONAL;

DIMERS;

HALOGEN; METAL COMPLEX; NICKEL COMPLEX;

CALCULATION; CHEMICAL STRUCTURE; COMPLEX FORMATION; CONFERENCE PAPER; DENSITY; ELECTRON; ELECTRONICS; ENTROPY; HYBRIDIZATION; STRUCTURE ANALYSIS; THEORY;

EID: 0042806339     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0277-5387(03)00250-X     Document Type: Conference Paper

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