Chem. J. Chinese Universities ›› 1984, Vol. 5 ›› Issue (5): 725.
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Li Xuequi, Cheng Yu
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Abstract: It is known that in ligand field theory, the values of parameters with respect to the coulomb, the crystal field and spin-orbital interactions are determined by experimental data. For the purpose of pratical calculations, a program for obtaining the optimal values of parameters is designed. This program can be used effectively to analyse the spectrum of transition metal and rare-earth complex compounds. For brevity, the details of the program will not be presented in this paper. Only the calculation result for the ion Re+4(5d3) in K2PtCl6 crystal is reported.
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Li Xuequi, Cheng Yu . A Program for the Calculation of Ligand Field Theory[J]. Chem. J. Chinese Universities, 1984, 5(5): 725.
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http://www.cjcu.jlu.edu.cn/EN/Y1984/V5/I5/725