Effect of electronic excitation and ionization on decomposition mechanisms of 1,3,5-triamino-2,4,6-trinitrobenzene molecules

摘要

The electronic structure of individual l,3,5-triamino-2,4,6-trinitrobenzene (TATB) molecules in the gas phase was calculated by means of density functional theory with the hybrid B3LYP functional and 6-31 +G(d) basis set. The dissociation pathways of the ground state, positively and negatively charged states and the lowest triplet excited state of the molecule were considered. It was found that there are two competing primary initiation mechanisms of TATB decomposition: C-NO_2 bond fission and C-NO_2 to CONO isomerization with subsequent NO scission. Other initiation mechanisms are found to be rare events as having higher decomposition reaction barriers.