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用INDO/CI方法研究了苯胺、硝基苯、邻硝基苯胺、间硝基苯胺、对硝基苯胺、2,4-二硝基苯胺的二阶非线性光学极化系数β_ijk.用自编程序计算得到的矢量元β_x和实验结果相当符合,表明分子内电子受体和给体之间的电荷转移量和电荷转移的可能性共同决定β-x.
The second order nonlinear optical polarizability β_ijk of aniline, nitrobenzene, o-nitroaniline, m-nitroaniline, p-nitroaniline and 2,4-dinitroaniline was studied by INDO / CI method. The vector element β_x calculated by the program is in good agreement with the experimental result, indicating that the amount of charge transfer between the intramolecular electron acceptor and the donor and the possibility of charge transfer jointly determine β-x.