采用密度泛函理论B3LYP/6-311+g(d,p)方法对含苯乙烯桥侧链均三嗪类衍生物的8个分子(Y1-Y8)进行几何构型优化,对其最优构型采用TD-DFT(TDB3LYP/6-311+g(d,p))计算电子吸收光谱,用有限场(Finite Field method,FF)方法及自编程序计算二阶非线性光学(Nonlinear optical,NLO)性质.结果表明,8个分子的βμ(或β0)值为104数量级个原子单位(10-29 esu),显示出良好的二阶非线性光学性能.在其三支链的末端引入强供电子基团(如-N(CH3)2或-N(CH2CH3)2)比引入弱供电子基团及吸电子基团,更有利于改善体系的二阶非线性光学性质,从而可获得良好的非线性光学材料. The geometrical configurations of 8 molecules (Y1-Y8) containing triazine derivative of styrene bridge side chain were optimized by density functional theory B3LYP / 6-311 + g (d, p) The electron absorption spectra were calculated by TD-DFT (TDB3LYP / 6-311 + g (d, p)), and the nonlinear optical properties were calculated by Finite Field Method (FF) NLO). The results show that the βμ (or β0) values ​​of eight molecules are 104 orders of magnitude atomic units (10-29 esu), showing good second-order nonlinear optical properties. The introduction of electron donating groups (such as -N (CH3) 2 or -N (CH2CH3) 2) into the electron donating group and electron donating group is more favorable for improving the second-order nonlinear optical properties of the system, Of non-linear optical material.