The first hyperpolarizability is 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进行了计算。
They demonstrate high second - order nonlinear optical hyperpolarizability values and show vast vistas in the nonlinear optics .
它们有着较大的非线性极化系数，在非线性光学应用中有广阔的前景。
Compared with other quantum calculations, DLA method appears to provide an effective method for the calculation of the hyperpolarizability of conjugated organic molecules.
与其他量子力学计算结果比较，表明这种动力学李代数方法在预言有机共轭分子的非线性光学性质上同样有用。
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。
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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