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本文用DV-X_α方法计算了八面体稀土簇卤化物R(R_6X_(12))及其嵌合物R_7X_(12)Z(R=Sc、Y、Pr、Gd、Er,X=Cl、Br,I)。计算结果表明,稀土簇卤化物因f电子受屏蔽、较难成键,体系缺乏簇骨架轨道,较不稳定,易收缩成R_2X_3或R_5X_8等链状化合物。八面体簇,若嵌入一个主族原子,则中心原子与稀土簇的成键轨道加强了体系中的化学键,使结构趋于稳定;若嵌入一个过渡金属原子,则中心原子与稀土簇的成键轨道替代了原来的簇骨架轨道,形成异核金属簇(成称双重配合物)。
In this paper, the octahedral rare earth cluster halides R (R_6X_ (12)) and their chimeric R_7X_ (12) Z (R = Sc, Y, Pr, Gd, Er, X = Cl, Br, I). The calculated results show that the rare earth cluster halides are hard to bond due to the shielding of f electrons, and the system lacks the framework of the cluster skeleton and is unstable and easily shrinkable into chain compounds such as R_2X_3 or R_5X_8. If an octahedral cluster is embedded in a main group of atoms, the bonding orbital of the central atom and the rare earth cluster strengthens the chemical bonds in the system and stabilizes the structure. If a transition metal atom is embedded, the bonding between the central atom and the rare earth cluster Orbit replaced the original cluster skeleton orbit, the formation of heteronuclear metal clusters (known as double complex).