Contribution of many-body terms to the energy for small water clusters: A comparison of ab initio calculations and accurate model potentials
Contribution of many-body terms to the energy for small water clusters: A comparison of ab initio calculations and accurate model potentials
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DOI：
10.1021/jp9716851
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发表时间：
1997-11-27
影响因子：
2.9
通讯作者：
Xantheas, SS
中科院分区：
文献类型：
--
作者：
Hodges, MP;Stone, AJ;Xantheas, SS
我们已经测试了用分子间微扰理论方法构建的两个新的模型势在可比的理论水平上再现从头计算结果的能力。研究了水三聚体、四聚体和五聚体的几种构型，除了对相互作用能的贡献外，还通过优化刚体框架内局部驻点的模型势几何来比较势能面。总体而言，两种方法之间的一致性是好的，验证了模型势是为进一步的从头计算和更大系统的模拟提供初始几何的合适候选者。
We have tested the ability of two new model potentials constructed using intermolecular perturbation theory methods to reproduce ab initio results at a comparable level of theory. Several configurations of water trimer, tetramer, and pentamer are studied, and in addition to the contributions to the interaction energy, the potential energy surfaces are compared by optimizing the model potential geometries to local stationary points within a rigid-body framework. In general the agreement between the two methods is good, validating the model potentials as suitable candidates for providing starting geometries for further ab initio calculations and for the simulation of larger systems.