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以INDO/SCI方法为基础 ,按完全态求和 (SOS)公式编制了计算分子二阶非线性光学系数 βijk和 βμ 的程序 .研究了 1,2 -二氨基 - 4,5 -二硝基苯 1和其异构体 1,3 -二氨基 - 4,6-二硝基苯 2的电子光谱和二阶非线性光学性质 .计算表明分子 1具有与分子 2几乎相等的二阶非线性极化率 .但由于分子 1的偶极矩明显大于分子 2的 ,故分子 1的 μβ值比分子 2的 μβ值大的多 .在此基础上 ,研究了 2 ,3 -二 ( β -苯乙烯基 ) - 5 ,6-二氰基吡嗪和 2 ,3 -二( β-噻吩乙烯基 ) - 5 ,6-二氰基吡嗪衍生物的电子光谱和二阶非线性光学性质 .结果表明 ,这些化合物均具有两个相距很近的强吸收峰 ,它们对 β值的贡献呈加和模式 .由于这类化合物特征吸收峰均位于 413nm以下且具有大的μβ值 ,所以 ,它们是一类很有前途的二阶非线性光学侯选材料
Based on the INDO / SCI method, a program for calculating the second - order nonlinear optical constants βijk and βμ of molecules was developed according to the complete state summation (SOS) formula. The effects of 1,2 - diamino - 4,5 - dinitrobenzene 1 and its isomer 1,3-diamino-4,6-dinitrobenzene 2. The calculations show that molecule 1 has a second order nonlinear polarization approximately equal to that of molecule 2 However, since the dipole moment of molecule 1 is obviously larger than that of molecule 2, the μβ value of molecule 1 is much larger than the value of μβ of molecule 2. Based on this, the effects of 2, 3 - bis (β - styryl ) - 5, 6-dicyanopyrazine and 2,3-bis (β-thienylethenyl) -5,6-dicyanopyrazine derivatives were investigated by means of X-ray photoelectron spectroscopy These compounds have two strong absorption peaks close to each other, and their contribution to the β value is an additive mode. Since these compounds have characteristic absorption peaks below 413 nm with large μβ values, Promising second-order nonlinear optical candidate material