反应的方位选择性用前线轨道（FMO）理论进行了解释。
The regioselectivity observed in the reaction was explained in terms of FMO theory.
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.
用硬软酸碱理论和前线轨道理论解释了T -2K的高捕收能力和强选择性。
The high collecting strength and good selectivity of T-2K is explained using the theory of hard soft acid base and the theory of frontier molecular orbit.
采用量子化学从头算的方法，对电离势、前线轨道能级和共轭能进行了计算。
Some quantum data such as ionization energy, advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.
从前线轨道特征、电荷分布等与自由卟啉对比讨论了杂原子取代卟啉的电子结构。
Based on the frontier orbital characters and charge distributions the electronic structures of these compounds are discussed.
其前线轨道的能量也随外电场的增加不断减少，轨道分布也受外电场很大的影响。
The energies of MOs decreased with the increasing of external fields and orbital electron distribution were great influence of the external fields.
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.
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.
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.
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.
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.
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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