分子一阶超极化率溶剂效应的理论研究

Theoretical study on solvent effect of the molecular first hyperpolarizability

基于一维谐振子模型建立了极性溶剂对光学二阶非线性分子一阶超极化率产生影响的简化理论模型,推导出了非线性分子的线性极化率α和一阶超极化率β的表达式.以对硝基苯胺为例,所建立的理论模型计算结果较好地解释了实验获得的溶剂极性对其分子线性吸收峰波长(λp)和β值的影响.

Based on one-dimensional harmonic oscillator description,a simplified theoretical model is developed to describe the solvent effects for the first hyperpolarizability（β）of the second-order nonlinear optical molecules.Expressions for linear polarizability（α） and β of the molecules with the solvent effects were derived.The model satisfactorily explains experimental results for the effects of solvent polarities on linear absorption peak wavelength（λp） and β values of para-nitroaniline.