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…
采用耦合微扰（CPHF）方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化率和分子前线轨道性质进行了计算。
The first hyperpolarizability and molecular frontier orbit properties of barbituric acid derivatives are studied at HF/6-31G level by coupled perturbed Hartree-Fock(CPHF) method.
用前线分子轨道理论分析了反应的活性原子和活性键。
The active atoms and bonds of reaction were provided by frontier molecular orbital theory.
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