Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

Journal of Hazardous Materials

Volumn 147, Issue 1-2, 2007, Pages 658-662

  Zhang, Fang Pei ^a   Cheng, Xin Lu ^b   Liu, Zi Jiang ^b,c   Lou, Qi Hong ^a   Zhou, Jun ^a   Wang, Zhi Jiang ^a  

^a SHANGHAI INSTITUTE OF OPTICS AND FINE MECHANICS   (China)

^b SICHUAN UNIVERSITY   (China)

^c LANZHOU CITY UNIVERSITY   (China)

Author keywords

Bond dissociation energies; Density functional calculations; Dipole moments

Indexed keywords

BOND DISSOCIATION ENERGIES; CORRELATION FUNCTIONAL COMBINATIONS;

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; EXPLOSIVES;

CHEMICAL BONDS;

CYANOGEN BROMIDE; DIMETHYLNITRAMINE; EXPLOSIVE; NITROMETHANE; OZONE; TRIAZINE DERIVATIVE; UNCLASSIFIED DRUG;

CHEMICAL BONDS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; EXPLOSIVES;

CHEMICAL BONDING; CHEMICAL COMPOUND; DISSOLUTION; ENERGETICS; METHODOLOGY; OZONE;

ARTICLE; CALCULATION; CHEMICAL BOND; DANGEROUS GOODS; DENSITY FUNCTIONAL THEORY; DIPOLE; DISSOCIATION CONSTANT; ENERGY TRANSFER;

DIMETHYLAMINES; METHANE; MODELS, CHEMICAL; MODELS, MOLECULAR; NITRILES; NITRO COMPOUNDS; NITROPARAFFINS; OZONE; TRIAZINES;

EID: 34447642668     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2006.07.080     Document Type: Article

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