几种硝基苯类炸药在外电场作用下的分子特性

采用密度泛函理论中的B3LYP方法,在6-31G*水平上研究了外电场对一些硝基苯类炸药分子的总能量、偶极矩、分子轨道能级和前线轨道能量差等分子特性的影响;考察了在外电场作用下分子前线轨道能量差与炸药的电火花感度之间的关系.结果表明,在外电场作用下分子总能量降低,偶极矩增大、前线轨道能量差减小;分子前线轨道能量差与炸药的电火花感度之间几乎线性相关,且外电场对这种线性相关性无明显影响.

The molecular properties of some nitrobenzene explosives in electric field

The molecular energy, dipole moments, the energy level of orbit and the gaps of HOMO and LOMO of some nitrobenzene explosive molecules are calculated using B3LYP method of Density Functional Theory and the 6-31G basis set. It is shown that the molecular energy and the Egap of HOMO and LOMO decrease and the dipole moment increase in electric field. The relationship between the electric spark sensitivities of explosives and the gaps of HOMO and LOMO of the molecules is investigated. The results indicate a nearly linear correlation between the electric spark sensitivity of explosives and the Egap of the molecules, and the nearly linear relationship has little change in the external electric field.