Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (2): 194-199.

Original Articles

### β-HMX晶体结构及其性质的高水平计算研究

1. 南京理工大学化学系.南京(210014);中国工程物理研究院化工材料研究所
• 出版日期:2002-02-15 发布日期:2002-02-15

### High level calculations on structure and properties of crystalline β -HMX

Ji Anfu;Xiao Heming;Dong Haishan

1. Nanjing Univ Sci & Technol, Dept Chem.Nanjing(210014)
• Online:2002-02-15 Published:2002-02-15

The banding and electronic structures and some properties of crystalline β-HMX are investigated at DFT-B3LYP/6-31G level. The crystalline β-HMX may be an insulator, which is judged from its band gaps about 5.7 eV. The heat of sublimation is predicted to be 154.08 kJ.mol^-^1 that is in good agreemnet with the experimental data. The point charge electrostatic potential is very high between the nitro groups of the neighboring molecules, which indicates that the crystal lattice in this positio may easily be broken adn becomes the explosion center when β-HMX is impacted. From the distance of atoms and the overlap population analysis, it is found that weak H-bonds exist between molecules of β-HMX and the bonds of N-NO2, N-C in β- HMX are weaker than others, which predicts that these two positions are susceptible to breaking down and causing explosion.

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