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中文摘要：
采用MP2方法优化得到Li（Hf）n（n=2～4）体系的三个环型结构,使用高水平的从头算方法MP2／6-311＋＋G（3df,3pd）计算了它们的偶极矩μ0、极化率α0和一阶超极化率β0得出了大的一阶超极化率的变化规律，并揭示出额外电子是引起大一阶超极化率的主要原因。
英文摘要：
By using ab initio calculation, three structures with all real frequencies were obtained for the Li （HF） n （ n = 1-4 ） clusters. The dipole moments （μ）, polarizabilities （α0） and the first hyperpolarizabilities （β0） of Li（HF） n （ n = 2-4） were investigated at MP2/6-311 ＋ ＋ G（3df,3pd） level. The large first hyperpo-larizabilities（β0） （53710×10^-33-113270× 10^-33 esu） were found. It is revealed that the contributions of Li polarized to α0 and β0 values are dominantive.
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