高等学校化学学报 ›› 1984, Vol. 5 ›› Issue (5): 725.

• 研究快报 • 上一篇    下一篇

简易步长加速法程序 配位场参量拟合程序

李学奎, 程钰   

  1. 吉林大学理论化学研究所
  • 收稿日期:1983-11-18 出版日期:1984-10-24 发布日期:1984-10-24

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

摘要: 目前在配位场理论中,库仑作用能参量,配位场参量,旋轨偶合参量等不借助于量子化学的计算,而需要用光谱数据定出.如何使这些理论参量与实验值拟合精确,是理论和实际结合的一个重要步骤.我们设计了一个操作简单、收敛快,且自动拟合参量的程序,可应用于过渡金属和稀土络合物.

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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