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运用密度泛函理论 (DFT)B3LYP/ 3 2 1G 方法 ,求得TATB(1,3,5 三氨基 2 ,4,6 三硝基苯 )与CH4 模型体系的优化构型 ,经Boys Bernardi方案校正基组叠加误差求得其精确结合能为- 2 33kJ/mol,经自然键轨道 (NBO)分析 ,表明二者之间存在较强电荷转移。还用MO PM3方法计算TATB与 (-CH2 -CH2 - ) n(n =1,2 ,3,4,5 )的混合体系 ,由色散能校正电子相关求得其近似结合能。随着n增大 ,(-CH2 -CH2 - ) n 与TATB混合体系的计算结果呈规律性递变 ;当n =5时 ,求得其与TATB的最大结合能约为 - 36 2 7kJ/mol
The optimized configuration of TATB (1,3,5-triamino-2,4,6-trinitrobenzene) and CH4 model system was obtained by using the density functional theory (DFT) B3LYP / 3 2 1G method and was corrected by the Boys Bernardi scheme Based on the superposition error of the basis set, the exact binding energy can be calculated to be -233kJ / mol. The analysis of NBO shows that there is a strong charge transfer between them. The hybrid system of TATB and (-CH2 - CH2 -) n (n = 1,2, 3,4,5) was also calculated by the MO PM3 method. The approximate binding energy was obtained by correcting the electron correlation by chromatic dispersion. As n increases, the calculated results of (- CH2 -CH2 -) n and TATB mixed system change regularly. When n = 5, the maximum binding energy with TATB is about 36 2 7 kJ / mol