Integral equation predictions of liquid state structure for waterlike intermolecular potentials
Integral equation predictions of liquid state structure for waterlike intermolecular potentials
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类水分子间势液态结构的积分方程预测
DOI：
10.1063/1.443972
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发表时间：
1982
影响因子：
4.4
通讯作者：
P. Rossky
中科院分区：
文献类型：
--
作者：
B. Pettitt;P. Rossky
介绍了我们最近开发的扩展 RISM 方程公式在几个三点水模型中的应用。获得位点-位点相关函数并与可用的计算机模拟结果进行比较。此外，还检查了液态结构随模型位点电荷的变化。对这些结果的分析表明，积分方程方法提供了液体结构的正确定性描述，尽管大多数结构特征的幅度比它们的位置稍微不太准确。与我们早期对更简单模型的结果进行比较表明，该方法的定量缺陷的性质是可以预测的。充电研究表明，与涉及氢的结构相比，随着位点电荷的增加，水状结构的发展遵循氧-氧对的质的不同模式。这是由于液态水和简单液体的振幅特性之间的干扰造成的。这些结果表明，这是过去研究的几个模型相对平坦的 0-0 相关函数的起源，而且，此类结果不应被正确地描述为“非结构化”。
An application of our recently developed extended RISM equation formulation to several three‐site models of water is presented. The site–site correlation functions are obtained and compared to available computer simulation results. Further, the variation of liquid state structure with the model site charge is examined. The analysis of these results has demonstrated that the integral equation approach provides a correct qualitative description of the liquid structure, although the amplitudes of most structural features are somewhat less accurate that their positions. Comparison to our earlier results for simpler models suggests that the nature of the quantitative deficiencies of the approach is predictable. The charging study has shown that the development of waterlike structure with increasing site charge follows a qualitatively different pattern for oxygen–oxygen pairs, compared to those involving hydrogen. This is attributed to interference between the amplitudes characteristic of liquid water and of simple liquids. These results suggest that this is the origin of a relatively flat 0–0 correlation function for several models studied in the past, and, further, that such results should not be properly characterized as ’’unstructured.’’