由螺旋原子连接的系列立体交叉型分子的光谱与二阶非线性光学性质

Electronic Spectra and Nonlinear Second-order Optical Properties of Series of Spiro-atom Linked Three-dimensional Molecules

用AM1和ZINDO系列方法研究了以螺原子连接的立体交叉型分子的几何构型 ,研究了各分子的稳定构型并以稳定构型为基础 ,计算了这些分子的电子光谱 ,二阶非线性光学系数 βμ,β0 ,考察了取代基变化对 βμ 的影响 .计算结果表明所设计分子兼具较大的二阶非线性光学系数和较高的透过率 ,有希望成为一类新型的二阶非线性光学材料 .

The geometry structure, electronic spectra and nonlinear second-order optical properties of series of spiro-atom linked three-dimensional molecules were investigated using AM1 and ZINDO series method. The relationship between the nonlinear second-order optical properties of studied molecules and their substitutes was discussed. The calculated results show that these molecules have high transparence as well as large nonlinear second-order optical susceptibilities.