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配合物逐级稳定常数的计算,是配位化学中的一项重要工作。由生成函数所导出的线性方程组的解算,通常采用Cramers’s法则、消去法等,其计算工作量大,效率不高。本文提出一种改进的SOR迭代法,首先方程组用数学分析,整理成SOR迭代形式,归纳出改进的新算法ISOR。经使用,新的ISOR算法较之传统的GS、Jacobi算法速度快,当迭代800次以上,则收敛值相差0.3K~θ,易于编程,适用于分析化学、有机化学等多个化学领域。
The calculation of the step-by-step stability constants of complexes is an important work in coordination chemistry. The solution of linear equations derived from generating function usually adopts Cramers’ rule and elimination method, which requires a lot of work and low efficiency. In this paper, an improved SOR iterative method is proposed. Firstly, the equations are mathematically analyzed and sorted into SOR iterative forms, and the new ISOR algorithm is summarized. Compared with the traditional GS and Jacobi algorithm, the new ISOR algorithm is faster than the traditional GS algorithm. When the iteration is over 800 times, the convergence value is 0.3K ~ θ, which makes it easy to program. It is suitable for many chemical fields such as analytical chemistry and organic chemistry.