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
超极化率和
子前线轨道
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超极化率和子前线轨道进行了计算。
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