简易步长加速法程序 配位场参量拟合程序

A Program for the Calculation of Ligand Field Theory

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.

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)(5d^(3))in K_(2)PtCl_(6) crystal is reported.