几种硝铵类炸药在外电场作用下分子的静电火花感度和它们电子性质的关系

Relationship betweenelectric spark sensitivity of some nitramines and their electronic properties in external electric field

本文采用DFT-B3LYP方法,在6-31G*基组下研究了在有无外电场作用下的几种硝胺类炸药分子的最高占有轨道能量HOMO和最低未占据轨道能量LUMO以及能级能隙Egap的性质.同时也研究了这几种硝铵类炸药的静电火花感度与分子的能级间隙Egap的关系.经过分析得出,在有无外场作用下硝铵电火花感度的计算值跟实验值都很接近.

In this paper,the DFT-B3LYP method with the 6-31G＊ basis sets is used to calculate the molecular geometries.And the some nitramine explosive molecules properties,such as the highest occupied molecular orbital（HOMO）,the lowest unoccupied molecular orbital（LUMO） and the Egap of HOMO and LUMO with and without the electrical field are discussed.In the meantime,the correlation between the electric spark sensitivity and Egap of these explosive molecules is also found.The results show that with and without the electrical field the theoretical values are in excellent agreement with the experimental ones.