ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, vol.640, pp.1727-1731, 2014 (SCI-Expanded)
Article / Article
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
Science Citation Index Expanded (SCI-EXPANDED), Scopus
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
Middle East Technical University Affiliated:
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.