从任一偶合方案得到各种能级分裂图象

A METHOD FOR OBTAINING VARIOUS PHYSICAL PICTURES OF THE ENERGY LEVEL SPLITTING FROM ARBITRARY CALCULATION SCHEME

基于配位场理论中各种偶合方案的中间结果的相关性讨论,本文提出一种从任一偶合方案得到各种能级分裂图象的系统方法。作为实例,在对Cs_2NaCeCl_6和Cu_2Al(AsO_4)·(OH)_2·4H_2O进行能谱全分析后,作出了几种不同的能级分裂图象,最后的讨论表明可以用计算最简单的偶合方案(如弱场方案)对属于任何组态(如(pd)~N组态的任意配位场体系的能谱与能级分裂图象进行完全分析,得到满意的结果。该方法还可以用来容易地判断所计算的矩阵元是否有错。

Based on the relations among various calculation schemes of the ligand field theory, in present paper. a method has been suggested for obtaining various kinds of physical pictures of the energy level splitting from arbitrary scheme. As examples, after the energy level analyses of Ce^(3+) in Cs_2NaCeCl_(6) and Ca^(2+) in Cu_2Al·(AsO_4)·(OH)_2·4H_2O, we have obtained six kinds of physical pictures of the energy level splitting. The final discussion in the paper shows that for a system which has arbitrary ligand field and belongs to arbitrary configuration (e. g. (pd)~N), one can apply the simplest calculation scheme (e. g. the weak-field scheme) to analyzing its energy levels and obtaining the physical pictures of the energy level splitting. The proposed method can also be used conveniently to find out errors of the results for calculating the Hamiltonian matrix elements.