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用CPHF方法在ab initio/4-31G+pd水平上计算了四个1,2方酸衍生物分子的线性极化率,一阶和二阶超极化率.从电荷分布,跃迁偶极矩,前沿轨道性质等方面讨论了其结构与性能的关系.研究表明,四元环作为吸电基团(A),取代基作为供电基团(D),组成了D-A-D结构,取代基的性质对分子的非线性光学系数有显著影响.
The linear polarizabilities, first-order and second-order hyperpolarizabilities of four 1,2-squaric acid derivatives were calculated at the ab initio / 4-31G + pd level by the CPHF method. From the charge distribution, the transition dipole moment , Frontier orbital properties and other aspects of the relationship between the structure and performance of the study shows that the four-membered ring as the electron-withdrawing group (A), the substituent as a donor group (D), composed of DAD structure, the nature of the substituent The nonlinear optical coefficient of molecules has a significant effect.