高等学校化学学报 ›› 1989, Vol. 10 ›› Issue (12): 1229.
• 研究论文 • 上一篇 下一篇
豆育升, 文振翼, 刘朝萌, 王育彬, 张棣
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Dou Yusheng, Wen Zhenyi, Liu Zhaomeng, Wang Yubin, Zhang Di
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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.
关键词: 配体场计算, 酉群方法, 微机程序
Abstract: Aunitary 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.
Key words: Ligand field calculation, Unitary group method, Microcomputer program
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豆育升, 文振翼, 刘朝萌, 王育彬, 张棣. 配体场强场近似的酉群计算及程序化. 高等学校化学学报, 1989, 10(12): 1229.
Dou Yusheng, Wen Zhenyi, Liu Zhaomeng, Wang Yubin, Zhang Di . Unitary Group Calculus and Programing for Strong Ligand Field. Chem. J. Chinese Universities, 1989, 10(12): 1229.
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