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对Cp_2Sm、Cp_2Yb和Cp_3Sm进行了非相对论和相对论SCF-X_α-SW计算,用轨道相互作用、分子轨道图形、布居数分析等方法讨论了化学键图象。在Cp_2Ln(Ln=稀土元素)中以Cp为主要成分的轨道能级两种方案结果变化不大。而相对论间接效应的存在,使Ln4f能级明显升高,与Cp_2Ln易被氧化的实验结果一致。二价的Cp_2Ln成键轨道中Ln成分是d>f>p>s,与三价的Cp_3Sm、LnF_3比较,Ln的s、p、d成分变化不大,而Lnf成分明显减少,使Cp_2Ln共价性明显地低于Cp_3Sm和LnF_3。
The non-relativistic and relativistic SCF-X_α-SW calculations of Cp_2Sm, Cp_2Yb and Cp_3Sm were carried out. The chemical bond images were discussed with the methods of orbital interaction, molecular orbital and population population analysis. In Cp_2Ln (Ln = rare earth elements), Cp as the main component of the orbital energy level results of the two programs changed little. The existence of relativistic indirect effects, Ln4f level was significantly higher, and Cp2Ln susceptible to oxidation of the experimental results. The Ln component of the divalent Cp_2Ln orbital is d> f> p> s. Compared with the trivalent Cp_3Sm and LnF_3, the contents of s, p and d in Ln do not change much, but the content of Lnf decreases obviously. Significantly lower than Cp_3Sm and LnF_3.