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.
摘要采用耦合微扰(CPHF)方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化
和分子前线轨道性
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.
摘要采用耦合微扰(CPHF)方法在HF/6-31G水平上对巴比妥酸衍生物的第一超极化和分子前线轨道性进行了计算。
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