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中文摘要：
用RHF／Lanl2DZ及扩展基组计算了含金属铝和钨的一维长链聚合物[N（M（OR）3]n（M=Mo，R=CMe3，CMe2CF3；M=W，R=CMe3）的一阶超极化率。在短链时，钼聚合物的超极化率大于相应的钨聚合物，在长链时，铝聚合物的超极化率小于相应的钨聚合物。而三氟甲基取代的铝聚合物的超极化率大于甲基取代的钼聚合物。我们发现，在选取简化模型来计算非线性光学性质时，不能单纯考虑能量最优构型，还要考虑到与原体系在成键结构，特别是在电荷分布方面的相似性。例如本文中，若按量子化学计算惯例，将甲基CH3用H原子代替，氟代甲基CF3用F原子代替，优化的简化模型的电荷分布与真实分子的电荷分布明显不同。本文还讨论了含重金属一维长链聚合物的量子化学研究中的基组的选择。
英文摘要：
The static first hyperpolarizability tensor of model one - dimentional polymers [ N ≡ M （OR）3 ] n （ M = Mo, R = CMe3, CMe2CF3 ; M = W, R = CMe3 ） have been calculated ab initio as a function of chain length using the coupled Hatree - Fock method with Lanl2DZ basis. The longitudinal component of containing Mo polymer [ N ≡ Mo （ OCMe3 ） 3 ] n is larger than of containing W polymer [ N≡W （ OCMe3 ） 3 ]n for short chain, but is smaller for long chain. And the longitudinal component of containing CF3 [ N≡Mo（ OCMe2CF3 ） 3 ]n is larger than of containing CH3 for Mo polymer [ N≡Mo（ OCMe3 ） 3 ] n. When choosing a simple model [ N ≡M（ OCH2 F）3 ] o for [ N≡M （OCMe2CF3）3 ] n we found that the careful attention must be paid to the electron density population of the model molecule, which should have same electron density population as the original molecule. The suitable basis set for long chain oligomers containing metal atoms is also discussed.
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