【摘 要】
：
在ZINDO方法基础上,按完全态求和(SOS)公式编制了计算三阶非线性光学系数γijkl的程序,研究了多取代巴比妥酸系列衍生物分子的结构,光谱和三阶非线性光学系数γ(-ω;-ω,ω,
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在ZINDO方法基础上,按完全态求和(SOS)公式编制了计算三阶非线性光学系数γijkl的程序,研究了多取代巴比妥酸系列衍生物分子的结构,光谱和三阶非线性光学系数γ(-ω;-ω,ω,ω) , γ(0;0,0,0). 除了通常的D-π-A结构外, 还研究了D-A-D结构. 对这些NLO生色团分子的结构与三阶NLO性质的关系给予系统的理论研究. 考察了给体, 桥, 受体变化, D-π-A结构及D-A-D结构对γ的影响, 结论是:1.氧代巴比妥酸受体三阶NLO系数高于硫代巴比妥酸受体. 2.芳基给体取代基与烷基给体取代基相比, 不仅热稳定性高于后者, 而且γ值亦高于后者, 从而设计了一系列有实际应用价值的热稳定性好、有优良非线性光学性质的分子.
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