内含C_(60)的环状卟啉锌双体超分子的结构、电子光谱及三阶非线性光学性质的理论研究

Theoretical Study on the Structure,Spectrum and Third-order Nonlinear Optical Property of Cyclic Dimer of Zinc Porphyrin Containing C_(60)

用半经验AM1和PM3方法研究了内含C60 的环状卟啉锌双体的稳定几何构型 .用ZINDO SOS方法对分子的电子光谱 ,三阶非线性极化率进行了计算 .该分子在不同的外场频率下 ,三阶非线性极化率为 48.2 3× 10 -3 4 ～ 65 .15× 10 -3 4 esu 。

The equilibrium geometry of cyclic dimer of zinc porphyrin containing C-60 has been studied by semi-empirical AMI and PM3 methods. The electronic spectrum and the third-order nonlinear polarizability of this supramolecule were examined by ZINDO-SOS method. At different external field frequencies, the range of calculated third-order nonlinear polarizability is from 48.23 x 10(-34) to 65.15 x 10(-34) esu. The supramolecule would potentially be employed as a kind of nonlinear optical material.