摘要
以立方体场为例,介绍了配体场强场近似中的酉群计算方法.按这一方法设计的计算机程序需输入内存的数据少,计算速度快.最后产生的本征函数可用于配合物磁学性质的计算.
A unitary group treatment for the strong-field model is discussed in this paper. All the formulas necessary for calculation of an octahedral symmetry field are geven and programed in IBM PC/ XT. The program has low storage requirement and reasonable speed. Energy parameters and eigen-functions obtained by fitting spectroscopy experiments are satisfactory, which will be used to calculate magnetic and other properties of complex compounds.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1989年第12期1229-1234,共6页
Chemical Journal of Chinese Universities
关键词
配体场计算
酉群方法
微机程序
Ligand field calculation, Unitary group method, Microcomputer program
