【摘要】 利用AMI方法计算多种酞菁不对称取代物的电子结构与非线性光学特性,并探讨它们之间的关系.结果表明偶极矩μ,能级差△E_DA,电荷转移△Q_DA与二阶非线性光学系数β之间都存在一定的规律性,其中μ与β和△E_DA与β之间的关系较为明显,并有相似趋势.更多还原

【Abstract】 The electronic structures and the non - linear optical properties of some asymmetrically substituted phthalocyanines have been studied using the AMI method. The results show that there is some regularitybetween the dipole moment p., the energy difference of frontier orbital △EDA, charge transfer △QDA and thenon - linear optical coefficient β. The relationship between μ and β is similar to the that between △EDA andβ.更多还原