A density-functional theory investigation of 3-nitro-1,2,4-triazole-5-one dimers and crystal

Journal of Chemical Physics

Volumn 121, Issue 24, 2004, Pages 12523-12531

  Xiao, He Ming ^a   Ju, Xue Hai ^a   Xu, Li Na ^a   Fang, Guo Yong ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; ERROR CORRECTION; GIBBS FREE ENERGY; HYDROGEN BONDS; LATTICE CONSTANTS; MONOMERS; OXYGEN; PROBABILITY DENSITY FUNCTION; SINGLE CRYSTALS; TEMPERATURE DISTRIBUTION;

DENSITY FUNCTIONAL THEORY (DFT); HYDROGEN BONDING; SUPERPOSITION ERRORS; VALENCE BONDS;

DIMERS;

EID: 22944489889     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1812258     Document Type: Article

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