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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自旋电子学器件需要一个有效的自旋注入到传统的半导体中，最近人们比较感兴趣的是利用自旋相关的输运现象-自旋轨道耦合来产生自旋极化。

Of special interest is to produce an uneven spin population out of an unpolarized source by means of various spin-related transport phenomena (relativistic spin-orbit interaction).

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