【摘要】 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更多还原

【Abstract】 The molecular structure, dipole moment and the electrostatic potentials at the midpoints of C-NO 2 bonds for five nitroaniline explosives were calculated by ab initio method. The relationships between nitroanilines’s impact sensitivities and the electrostatic potentials at the midpoints of the longest C-NO 2 bond were investigated. We found that the multiplies of the electrostatic potentials with the dipole moment can be used to predict the impact sensitivities for nitroanilines. The influences of nitro, amido and their relative positions on impact sensitivities were investigated also.更多还原