本文用INDO方法研究了稀土甘氨酸配合物([Er(H_2O)_4(NH_3CH_2COO)_2]_2~(6+))的电子结构和化学键性质。配合物的HOMO由甘氨酸羧基氧O_2p轨道组成,LUMO由羧基的π*(C-O)轨道组成。在配位过程中随L→Ln电荷转移,四个桥联甘氨酸和八个配位水分子分别转移2.59和1.86个电子到铒离子上,与配合物中铒离子带0.77个正电荷结果吻合。转移至5d轨道的电荷最多。配合物具有一定的共价性。对配键有主要贡献的是5d轨道。 In this paper, the electronic structure and chemical bond properties of the rare earth glycine complex ([Er (H_2O) _4 (NH_3CH_2COO) _2] _2 ~ (6+) The HOMO of the complex is composed of the glycine oxy-O 2p orbitals, and the LUMO consists of π * (C-O) orbitals of carboxyl groups. During the coordination process, L-Ln and L → Ln charge transfer, the four bridged glycine and eight coordination water molecules transfer 2.59 and 1.86 electrons to the erbium ion respectively, which is in good agreement with the 0.77 positive charge of the erbium ion band in the complex. The charge transferred to the 5d orbit is the most charged. Complex has a certain degree of covalence. The main contribution to the key is the 5d track.