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Interaction of an α‐Particle with TATB
Author(s) -
Türker Lemi,
Varış Serhat
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201400104
Subject(s) - tatb , explosive material , detonation , materials science , dissociation (chemistry) , chemical physics , molecular physics , planar , detonation velocity , atomic physics , chemistry , physics , organic chemistry , computer graphics (images) , computer science
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 α‐particles interact with TATB disturbing its planar geometry. As a result, the C–NO 2 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.