过渡金属络合物荷移光谱的研究

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (1): 65.

过渡金属络合物荷移光谱的研究

黄旭日, 李伯符, 孙家鍾

吉林大学理论化学研究所, 130021

收稿日期:1988-11-21 出版日期:1991-01-24 发布日期:1991-01-24
通讯作者: 李伯符

A Study on CT Spectra of Transition Metal Complex

Huang Xu-ri, Li Bo-fu, Sun Jia-zhong

Institute of Theoretical Chemistry, Jilin University, Changchun, 130023

Received:1988-11-21 Online:1991-01-24 Published:1991-01-24

摘要/Abstract

摘要： 在配位场近似下,用不可约张量方法对具有O₄对称性的FeCl₆^3-及与其结构相似的过渡金属络合物的Hamilton矩阵进行了矩阵分割,得到了一种计算荷移光谱的简单方法.在计算中采用方案,考虑了纯组态内部的Coulomb作用和旋轨作用,忽略了不同组态间的Coulomb作用.并采取冻结轨道近似.计算结果与实验光谱数据符合较好.

关键词: 荷移光谱, 不可约张量方法, 正八面体点群

Abstract: Under the ligand field approximation, the Hamilton matrix of FeCl₅^3-(O_kSymmetry) and other similar ions can be cut apart with irreducible tensor method. The method is simple in calculating charge transfer (CT) spectra. In calculating, theis used as a base vector, the Coulomb interaction and spin-orbital interaction are considered, the Coulomb interaction between different electron configurations is neglected, and frozen orbital approximation is taken. The calculated results are in agreement with those from experiments.

Key words: CT spectra, Irreducible tensor method, Octahedral point group

TrendMD:

黄旭日, 李伯符, 孙家鍾. 过渡金属络合物荷移光谱的研究. 高等学校化学学报, 1991, 12(1): 65.

Huang Xu-ri, Li Bo-fu, Sun Jia-zhong . A Study on CT Spectra of Transition Metal Complex. Chem. J. Chinese Universities, 1991, 12(1): 65.