Study on Electronic Structure of Rare Earth Complex with Dioxygen

作     者：李振祥 兰桂刚 

作者机构：Changchun Institute of Applied ChemistryAcademia SinicaChangchun 130022China Ultrafunction Enterprise Co.Ltd.AotouHuizhou 516275GuangdongChina 

出 版 物：《Journal of Rare Earths》 (稀土学报（英文版）)

年 卷 期：1993年第11卷第1期

页      面：11-14页

核心收录：

学科分类：080603[工学-有色金属冶金] 08[工学] 0806[工学-冶金工程] 

主　　题：Rare earth complex Peroxide ion Electronic structure 

摘      要：The electronic structure and chemical bonding of[Ce(CO_3)_3O_2]_2^(8-) have been studied by INDO (Intermediate Neglect of Differentiated Overlap)method in this *** results obtained show that the HOMO of[Ce(CO_3)_3O_2]_2^(8-) is mainly composed of the anti-bonding π orbitals of the pcroxide ion(O_2^(2-)) and the LUMO is mainly composed of the 4f orbitals of the Ce(Ⅳ).The peroxide ion coordinates to ceric ion by means of σ and π dative *** coordination the O-O bond of the peroxide ions is *** comparison with cerous complexes,the contribution of the 4f orbitals to bonding increases in the ceric com- plex.