Quantum Chemistry Calculation On Molecule Of Energetic Materials

It should be noted that it is an irreversible trend from molecule chemistry to materials chemistry. The interaction among molecules in composite materials has attracted much attention from chemistry and material science researcher. On the base of theoretically calculation, molecule structure and bonding model of TATB and DATB(3,5-dinitro-2,4,6-triaminopyridine) were investigated in this thesis. Moreover, the inner information of molecule such as covalent bonds, wave function, state density and atomic lever-occupation probability were also obtained by analysis.Electronic structure and bonding model of TATB, and TATB and 3,5-dinitro-2,4,6-triaminopyridine are studied by density function and discrete variational (DFT-DVM) method. The ions in TATB are with positive and negative charges in turns. The width of forbid bond near Fermi level is about 2.5 eV. The partial DOS of C, N or O with the negative charge is similar each other, which is different from that with the positive charge. The bonding models of large p bond, hydrogen bond, HOMO and LUMO are discussed.The ions in TATB are with positive and negative charges in turns, which is advantageous to the molecular stability and the solid TATB member chain stability. Belonging to the TATB kind, 3,5-dinitro-2,4,6-triaminopyridine also has a good stability. Comparing with TATB, the ion electric charge in 3,5-dinitro-2,4,6-triaminopyridine has some changes, which displays vibration change rule according to the position relations, also indicates on the covalent bond intensity distribution of the link electric charge (or electronic cloud) is more uneven than TATB, namely the symmetry is inferior to TATB. However, as a whole, the state density of 3,5-dinitro-2,4,6-triaminopyridine is closer to TATB ,compared to DATB and TNA.