Density functional study of closed-shell attraction on X(ML)3+(X = O, S, Se; M = Au, Ag, Cu) systems

Journal of Molecular Modeling

Volumn 13, Issue 1, 2007, Pages 255-265

  Fang, Hua ^a   Wang, Shu Guang ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

Closed shell; Density functional; Metallophilic interaction; Mulliken population

Indexed keywords

COPPER; GOLD; METAL; OXYGEN; SELENIUM; SILVER; SULFUR;

ARTICLE; ATOM; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL INTERACTION; CHEMICAL PARAMETERS; CHEMICAL STRUCTURE; CONTROLLED STUDY; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; ENERGY; EXPERIMENTAL DESIGN; GEOMETRY; METHODOLOGY; PRIORITY JOURNAL; QUANTUM MECHANICS;

CHEMISTRY; COMPUTER SIMULATION; COPPER; ELECTRONS; GOLD; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, THEORETICAL; OXYGEN; SELENIUM; SILVER; SULFUR; THERMODYNAMICS;

EID: 34247842406     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-006-0156-5     Document Type: Article

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