中文摘要：

使用密度泛函理论在B3LYP/6-31＋G＊水平上对吡唑啉-噁二唑类（A1～A10）10个分子进行几何构型优化,在此基础上进行自然界轨道电荷分析,采用TD-DFT（TDB3LYP/6-31＋G＊）计算电子吸收光谱,有限场FF方法（B3LYP/6-31＋＋G＊＊）计算二阶非线性光学性质？0.计算结果表明,此类分子的？0值为104数量级个原子单位（10-28 esu）,具有良好的非线性光学性能.在A2分子的单侧引入基团均使最大吸收波长红移,增大分子的二阶非线性光学性质.

英文摘要：

Ten pyrazolin-oxadiazole molecules were optimized with density functional theory at B3LYP/6-31＋G＊ level.On the basis of the optimized structure,natural bond orbital charge analysis were carried out,and electronic absorption spectrum and the second-order nonlinear optical properties β0 were calculated with TD-DFT（TDB3LYP/6-31＋G＊） and FF method（B3LYP/6-31＋＋G＊＊）,respectively.The results indicated that these molecules had good nonlinear optical properties with 104 order of magnitude a.u.（10-28 esu） of β0 value.On the basis of A2 molecule,one-sided introduction of group made the maximum absorption wavelength red-shifted,and enlarged their second-order nonlinear optical properties.