ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, vol.640, pp.1727-1731, 2014 (Journal Indexed in SCI)
Article / Article
Title of Journal :
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
Triaminotrinitrobenzene, TATB, alpha-Particle, Explosives, Density functional calculations, QUANTUM-CHEMICAL TREATMENT, MONO IONIC FORMS, DETONATION PROPERTIES, SEMIEMPIRICAL METHODS, MONOVALENT IONS, EXPLOSIVES, DENSITY, OPTIMIZATION, SENSITIVITY, PARAMETERS
Interaction of an alpha particle with triaminotrinitrobenzene (TATB) which is an insensitive explosive has been investigated by density functional calculations. It has been found that alpha-particles interact with TATB disturbing its planar geometry. As a result, the C-NO2 bond dissociation energies are substantially decreased, whereas detonation velocity and pressure values increased as compared to TATB. The quantum chemical properties of the structures are presented.