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
化率和分子前线轨道性
进行了计算。
化率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化率和分子前线轨道性进行了计算。
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