FUNDAMENTAL RESEARCH FOR THE FORMULATION DESIGN OF MIXED EXPLOSIVES―INTERMOLECULAR INTERACTION CALCULATIONS

摘要

The fully optimized geometries of model systems (NH_3+NH_2NO_2, NH_3+CH_3NO_2 and NH_3+CH_3ONO_2) of mixed explosives were obtained by ab initio calculations at the HF/6-31G level, and the accurate intermolecular interaction energy was calculated with the MP2 electron correlation correction and with the basis set superposition error correction. In addition, the semi-empirical molecular orbital PM3 method was employed to study the intermolecular interactions of TATB with HMX and with RDX, and the intermolecular interaction energy was given with approximation of electronic correlation correction by the dispersion energy. Computed results show that the intermolecular interactions of -NH_2 and -NO_2 affect slightly the X-NO_2 (X=N, C, O) bond. The binding energies of TATB with HMX and with RDX are very larger than those of graphite with HMX and with RDX.