Chem. J. Chinese Universities ›› 1984, Vol. 5 ›› Issue (5): 725.

• Articles • Previous Articles     Next Articles

A Program for the Calculation of Ligand Field Theory

Li Xuequi, Cheng Yu   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1983-11-18 Online:1984-10-24 Published:1984-10-24

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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