Hückel Molecular orbit method 休克尔分子轨道
Using molecular closed orbit theory and the region splitting and consistent iterative method, we firstly compute the recurrence spectra of NO molecule in strong magnetic field theoretically.
利用分子的闭合轨道理论和分区自洽的迭代方法，首次从理论上计算了NO分子在强磁场中的回归谱。
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.
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。
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