介绍了一种简单的配位平衡体系形态分布计算程序的设计方法,给出了程序中拟牛顿法解方程组的算法,并以铁(Ⅲ)-草酸盐配合物体系作为实际例子,给出了该程序计算所得的铁(Ⅲ)-革酸盐主要配离子形态的分布系数曲线.该软件设计有利于学习“大学化学”课程中复杂的配位平衡计算原理与方法,也为涉及到配合物平衡体系的化学研究提供帮助.
In this work, a design method of calculation program for the simple system of coordination equilibrium was introduced. The quasi-Newton algorithm method was used to solve the equations for the program. The examples of iron (Ⅲ)-oxalate system were calculated with this program. The calculated results of iron (Ⅲ)-oxalate species were presented as the curves of specie distribution coefficient versus pH, initial total concentration of iron or oxalate ions. The software design is conducive to learning the basic theory and method of calculation for the complicated coordination systems in the course of college chemistry. Moreover this software also provides help in research works involving chemical equilibrium system of complexes.