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利用HONDO程序包 ,采用从头算法对硝基苯胺类炸药的分子结构和电偶极矩等性质以及C -NO2 键中点静电势等进行计算 ,讨论了硝基苯胺类炸药C -NO2 键中点静电势最大值Vmidmax与其实验撞击感度之间的关系。研究表明 :对于硝基苯胺类炸药 ,不宜单独用C -NO2 键中点静电势最大值Vmidmax来表征撞击感度的变化 ,但可以用静电势最大值Vmidmax与电偶极矩的积来确定其撞击感度的变化趋势 ,讨论了硝基和胺基的相对位置以及硝基和胺基的数目对这类炸药感度的影响
Using the HONDO package, the molecular structure and electric dipole moment of the nitroaniline explosives and the mid-point electrostatic potential of the C-NO2 bond were calculated by the ab initio method. The midpoint of C-NO2 bond of nitroaniline explosives was discussed. The relationship between the maximum electrostatic potential Vmidmax and its experimental impact sensitivity. The results show that for nitroaniline explosives, it is not appropriate to characterize the change of impact sensitivity by using the maximum midpoint electrostatic potential of C -NO2 bond, Vmidmax. However, the impact of the impact can be determined by the product of the maximum electrostatic potential Vmidmax and the electric dipole moment Sensitivity trends, the relative position of nitro and amine groups as well as the number of nitro and amine groups on the sensitivity of such explosives