| 配合物逐级稳定常数的新迭代计算方法 |
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| 引用本文： | 孟晓红,李竹林,赵宗涛.配合物逐级稳定常数的新迭代计算方法[J].计算机与应用化学,2009,26(3). |
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| 作者姓名： | 孟晓红 李竹林 赵宗涛 |
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| 作者单位： | 1. 第二炮兵工程学院五系,陕西,西安,710025
2. 第二炮兵工程学院五系,陕西,西安,710025;延安大学计算机学院,陕西,延安,716000 |
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| 摘 要： | 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.由牛成晒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0.3Kθ,易于编程,适用于分析化学、有机化学等多个化学领域.
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| 关 键 词： | 配合物 逐级稳定常数 迭代计算 |
A new iterative computation of stepwise stability constants for the coordination complexes |
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| Meng Xiaohong,Li Zhulin,Zhao Zongtao.A new iterative computation of stepwise stability constants for the coordination complexes[J].Computers and Applied Chemistry,2009,26(3). |
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| Authors: | Meng Xiaohong Li Zhulin Zhao Zongtao |
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| Affiliation: | 1;2;1.The Second Artillery Engineering College;Xi'an Shaanxi;710025;China;2.Computer Academy of Yan'an University;Yan'an;716000;Shaanxi;China |
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| Abstract: | The calculation of stepwise stability constants for coordination complexes is of importance in coordination chemistry.The general methods such as Cramers's rule and elimination are widely utilized in the solution of linear equations obtained from generating functions.However,the calculations of methods need hard work with low efficiency.Herein ISOR,a modified SOR iterative computation, was presented.With the mathematical analysis of the equations,the ISOR shows high-speed calculation and ease for programmin... |
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| Keywords: | coordination complex stepwise stability constants iterative computation |
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