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中文摘要：
对链式多Li掺杂体系H（HC==N-Li）。H（n=1～6）的结构与性质进行了研究．发现随着链长n的增大，体系中有两类分子出现．当n=1，2时，由于额外电子轨道是空的，从而形成了Li盐分子；而当n=3～6时，额外电子轨道是占据的，从而形成了具有大范围额外电子云的多Li电子化物分子．对于系列体系H（HC—N—Li）。H（n=1—6），其非线性光学（NLO）性质的依赖性呈现阶梯式增长的规律，即静态第一超极化率风的次序为2179，2776（n=1，2）〈5492，5487（n=3，4）〈15235，15377（n=5，6），表明增加Li原子掺杂数是提高NLO响应的新途径．
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