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.
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