中文摘要：

采用密度泛函理论中的B3LYP方法，取6-31G（d）基组，对含多硝基烷基的四类炸药分子的结构、能量和红外振动频率进行了分析计算和理论归属．以分子晶体含能材料多声子迁移理论为基础分析了各个分子的门模式振动频率，计算了含多硝基烷基的硝铵炸药、脂类炸药、苯酸盐炸药和芳香族炸药材料共19个分子与硝基相关的门模式振动的能量迁移率，发现材料分子在与C-NO2有关的门模式振动频率上的能量迁移率与材料的撞击感度实验值没有统一的相关关系，只有在分子的化学结构相似或相同的同一类别内部，材料分子与C-NO2有关的门模式振动的能量迁移率与材料的撞击感度实验值才有较好的关联关系．因此可以认为：低温下理论地计算材料的能量迁移率预测其撞击感度的方法只适用于分子结构化学类别相同的材料．

英文摘要：

The geometries, molecular total energies, and frequencies of four species of explosives mole- cules with poly-nitro alkyl groups are calculated by using B3LYP method of density functional theory and the 6-31G（d） basis set. The frequencies of the doorway modes about nitro are picked out, and their energy transfer rate values are calculated based on the multiphonon up pumping mode. Relationships be- tween the impact sensitivities and the energy transfer rate values are examined. The results showed a nearly linear correlation between the impact sensitivity and the C-NO2 energy transfer rate value for the polynitro benzoate explosive molecules with poly nitro alkyl, the nitramine explosive molecules with po- ly nitro alkyl, the ester explosive molecules with poly nitro alkyl, and the nitroaromatic explosive mole-cules with poly nitro alkyl respectively. And the results also indicate a nearly linear correlation existing within the similar structure of the explosive molecules.