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b₀. 计算结果表明, 此类分子的b₀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.

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.