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.
根据前线分子轨道理论，对实验结果提出了定性的解释。
The result is explained qualitatively with the theory of frontier molecular orbital.
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（FMO）理论可以说明上述反应的区域选择性与位置选择性。
The regioselectivity and site selectivity of above cycloadditions can be elucidated by FMO theory.
本文建议用前线分子轨道能量作为分子动力学稳定性判据。
This paper suggests frontier orbital energies as criterion of the dynamic stability.
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.
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…
图1三种分子的前线分子轨道Fig。
图1三种分子的前线分子轨道Fig。
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