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。
The first hyperpolarizability is studied at HF/6-31G level by coupled perturbed Hartree-Fock (CPHF) method.
在此基础上用TDHF方法计算了分子的线性极化率、一阶和二阶超极化率。
The linear polarizabilities, the first-and second-order hyperpolarizabilities of these squaraines were calculated using TDHF 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。
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.
应用推荐