RESEARCH OF PHYSICO-CHEMICAL PROPERTIES OF SOME EXPLOSIVES BY COMPUTER MODELLING

Using the computer modeling, within density functional theory, as well as using a localized basis set and the B3LYP hybrid functional, the geometric parameters of the molecules of energetic materials of TATB, PETN, RDX, TNB, TNTA, Si-PETN, C2N5O2H3 and C3N5O4H3 have been obtained, and the mechanisms of chemical bonds formation have been researched. The parameters of the detonation performance and sensitivity factors have been calculated. It is proposed to introduce a new sensitivity factor – th population of bond overlapping (P(A – NO2).