Numerical solution of the RISM equations for the site-site 12-6 potential
Numerical solution of the RISM equations for the site-site 12-6 potential
复制标题
位点 12-6 势的 RISM 方程的数值解
DOI：
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发表时间：
1982
期刊：
影响因子：
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通讯作者：
P. A. Monson
中科院分区：
文献类型：
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作者：
P. A. Monson
Gillan 最近开发的一种用于求解 Ornstein-Zernike 方程的方法已扩展到 RISM 方程，作为 12-6 势的推广。获得了三种不同伸长率的同核双原子组以及四位点四面体模型的解。与传统的迭代过程相比，该方法更稳定且效率更高。从RISM方程得到的位点相关函数与计算机模拟结果定性一致。由RISM相关函数计算出的内能和均方力值与计算机模拟结果非常吻合。
A method recently developed by Gillan for solving the Ornstein-Zernike equation is extended to the RISM equation as generalized for the 12-6 potential. Solutions are obtained for homonuclear diatomics of three different elongations as well as for a four site tetrahedral model. The method is compared with the traditional iterative procedure and found to be more stable and substantially more efficient. Site-site correlation functions obtained from the RISM equation are in qualitative agreement with computer simulation results. Values of the internal energy and mean square force calculated from the RISM correlation functions are in good agreement with computer simulation results.