Interaction of an alpha-Particle with TATB

TÜRKER B. L., Varis S.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, vol.640, pp.1727-1731, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 640
  • Publication Date: 2014
  • Doi Number: 10.1002/zaac.201400104
  • Journal Name: ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1727-1731
  • Keywords: 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: Yes

Abstract

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.