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以SCC-DV-X,方法对Sm_4OCl_6、Eu_4OCl_6、Yb_4OCl_6和Gd_6N_2Cl_(12)等4个体系作了量化计算。结果表明,嵌入原子在四面体簇的合成中起决定性作用。体系6个骨架轨道中,3个是嵌入原子与稀土原子的成键轨道,另3个是稀土原子通过嵌入原子形成的弱键轨道。用Sm、Eu等元素能合成四面体嵌合物,与其价态较低有关,低价态使稀土元素d、f轨道收缩较少、成键能力增大。而富含f电子的Yb体系,4f为主要价轨道。
The four systems of Sm_4OCl_6, Eu_4OCl_6, Yb_4OCl_6 and Gd_6N_2Cl_ (12) were quantified by SCC-DV-X method. The results show that the embedded atoms play a decisive role in the synthesis of tetrahedral clusters. Of the six framework orbits, three are bond orbitals of embedded atoms and rare earth atoms, and the other three are weak bond orbitals formed by the insertion of rare earth atoms through embedded atoms. The tetrahedral chimeras can be synthesized by Sm, Eu and other elements, which are related to the lower valence states. The low valence states make the orbital shrinkage of rare earth elements d and f less, and the bonding ability increases. And rich in f electron Yb system, 4f as the main valence orbit.