Copy For Citation
TÜRKER B. L., Varis S.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, vol.640, pp.1727-1731, 2014 (SCI-Expanded)
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Publication Type:
Article / Article
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Volume:
640
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Publication Date:
2014
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Doi Number:
10.1002/zaac.201400104
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Journal Name:
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
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Journal Indexes:
Science Citation Index Expanded (SCI-EXPANDED), Scopus
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Page Numbers:
pp.1727-1731
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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
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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.