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以ab initio HF/6-31G~*计算求得NH_3+NH_2NO_2的两种优化构型,经MP4电子相关能校正和Boys-Bernardi方案校正基组叠加误差求得精确的分子间相互作用能.还用PM3方法计算研究TATB(均三氨基三硝基苯)分别与HMX(奥克托金)和RDX(黑索金)的混合体系,经色散能校正电子相关近似地求得分子间相互作用能.结果表明,NH_3与NH_2NP_2之间的最大结合能为-38.32kJ/mol;分子间相互作用增强了N—NO_2键强度;TATB与HMX,RDX的结合能远大于石墨与HMX或RDX的结合能,表明TATB对HMX和RDX的润湿和钝感作用较石墨更强.
Two optimized configurations of NH_3 + NH_2NO_2 were calculated by ab initio HF / 6-31G ~ *, and the exact intermolecular interaction energy was obtained by the correction of the MP4 electron correlation and the Boys-Bernardi scheme. The PM3 method was used to study the mixed system of TATB (HMT) and HMX (oxotoxine) and RDX (RDX) respectively. The intermolecular interaction energy The results showed that the maximum binding energy between NH_3 and NH_2NP_2 was -38.32kJ / mol, and the intermolecular interaction enhanced the N-NO_2 bond strength. The binding energy between TATB and HMX and RDX was far greater than that between graphite and HMX or RDX , Indicating that TATB is more wetting and detrimental to HMX and RDX than graphite.