【摘要】 利用HONDO程序包,采用从头算法对硝基苯衍生物的分子结构和分子中C—NO2键中点的静电势进行了计算.讨论了这类炸药分子C—NO2键中点的静电势最大值Vmidmax与其撞击感度之间的关系;根据和Rs3的感度大小进行了比较.研究表明:对于硝基苯衍生物炸药,可用其、Rp2分子结构和静电势,对Ro2、Rm2、Rp2的感度大小的关系分子C—NO2键中点的静电势最大值Vmidmax来确定其撞击感度的变化趋势;Ro2、Rm2的感度大小的关系为:Ro2和Rs3.>Rs3>Rm2为:Ro2,Ro2>Rp2更多还原

【Abstract】 The molecular structure and the electrostatic potentials at the midpoints of C—NO2 bonds in nitrobenzene derivatives are calculated by ab initio method. The relationships between impact sensitivities and electrostatic potentials for nitrobenzene derivatives are investigated. It is found that the electrostatic potentials at the middle point of the longest C—NO2 bond can be used to predict the impact sensitivities for nitrobenzene derivatives. The relationships of impact sensitivities for Ro2,Rm2,Rp2, and Rs3 are obtained.更多还原