Bulusu Satya, Yoo Soohaeng, Aprà Edo, Xantheas Sotiris, Zeng Xiao Cheng
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
J Phys Chem A. 2006 Oct 26;110(42):11781-4. doi: 10.1021/jp0655726.
We employed a four-step searching/screening approach to determine best candidates for the global minima of (H2O)11 and (H2O)13. This approach can be useful when there exist a large number of low-lying and near-isoenergetic isomers, many of which have the same oxygen-skeleton structure. On the two new candidates for the global minimum of (H2O)11, one isomer can be viewed as placing the 11th molecule onto the side of the global minimum of (H2O)10 and the other can be viewed as removing the 12th molecule from the middle layer of the global minimum of (H2O)12. The three leading lowest-energy clusters of (H2O)13 can all be built starting from the global minimum of (H2O)12, with the difference being in the location of the 13th water molecule.
我们采用了一种四步搜索/筛选方法来确定(H₂O)₁₁和(H₂O)₁₃全局最小值的最佳候选结构。当存在大量低能且能量相近的异构体，其中许多具有相同的氧骨架结构时，这种方法可能会很有用。对于(H₂O)₁₁全局最小值的两个新候选结构，一种异构体可看作是将第11个分子放置在(H₂O)₁₀全局最小值的一侧，另一种异构体可看作是从(H₂O)₁₂全局最小值的中间层移除第12个分子。(H₂O)₁₃的三个最低能量的主要团簇都可以从(H₂O)₁₂的全局最小值开始构建，区别在于第13个水分子的位置。
