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对稀土－过渡金属间化合物Ｌｎ＿４Ｎｉ＿２Ｃ＿５（Ｌｎ＝Ｅｒ、Ｔｍ、Ｙｂ、Ｌｕ）进行了量子化学研究（采用离散变分Ｘ＿ａ方法）．结果表明：稀土元素Ｌｎ主要以４ｆ轨道相互重迭形成骨架结构．并以５ｄ，６ｓ，６ｐ轨道与Ｎｉ、Ｃ成键。化学键总结果是稀土原子提供电荷，Ｎｉ、Ｃ原子得电荷。稀土原子还形成空心的八面体链。两种结构的存在导致Ｌｎ＿４Ｎｉ＿２Ｃ＿５固体在电磁方面各向异性。
The quantum chemistry study of Ln_4Ni_2C_5 (Ln = Er, Tm, Yb, Lu) was performed on the rare earth-transition intermetallic compound (using the discrete variation X_a method). The results show that the rare earth elements Ln mainly overlap with each other by 4f orbitals to form the skeleton structure. And 5d, 6s, 6p orbit and Ni, C bond. The total chemical bond is the rare earth atoms to provide charge, Ni, C atoms have a charge. Rare earth atoms also form a hollow octahedral chain. The existence of two kinds of structures leads to electromagnetic anisotropy of Ln_4Ni_2C_5 solid.