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在 ZINDO方法基础上 ,按完全态求和 ( SOS)公式编制程序并计算了第一超极化率 β,研究了巴比妥酸系列衍生物分子的结构、光谱和第一超极化率β( -2ω,ω,ω) ,β( 0 ,0 ,0 ) .考察了给体、桥和受体的变化、D-π-A结构及 D-A-D结构和 D-A结构对 β的影响 ,设计了一系列有实际应用价值的热稳定性好 ,具有优良非线性光学性质的分子
Based on the ZINDO method, the program was programmed according to the complete state summation (SOS) formula and the first hyperpolarizability β was calculated. The structure, spectra and the first hyperpolarizability β (-2ω, ω, ω), β (0, 0, 0). The changes of donor, bridge and acceptor, the effect of D-π-A structure, DAD structure and DA structure on β were investigated. Series of practical application of good thermal stability, with excellent nonlinear optical properties of molecules