发现前线轨道能量与分子的电子密度分布及取代位置均有一定依赖关系。

Between electron density distribution of molecular frontier orbital energy and the substitute position, there were some dependencies.

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通过量子化学计算方法得到三嗪化合物的摩尔折射率、前线轨道能量、偶极矩、原子静电荷等参数。

Some parameters such as molar refractivity, frontier orbit energy, dipole moment, atom net charge of triazines were obtained by using the method of quantum-chemistry calculation.

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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 relationship between the electric spark sensitivities of explosives and the gaps of HOMO and LOMO of the molecules is investigated. The results indicate a nea…

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