用于水团簇的高效几何优化方法的开发。
Development of an efficient geometry optimization method for water clusters.
作者信息
Takeuchi Hiroshi
机构信息
Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan.
出版信息
J Chem Inf Model. 2008 Nov;48(11):2226-33. doi: 10.1021/ci800238w.
A geometry optimization method for water clusters (H(2)O)(n) was developed in the present study. The method was applied to the TIP3P and TIP4P water clusters in the range of n < or = 30, and the resulting structures were compared with the global-minimum structures in the literature (n < or = 25 for the TIP3P potential and n < or = 30 for the TIP4P potential). The method failed to reproduce the previously reported global minimum of the n = 24 TIP4P cluster. However, it was possible to find new global minima for the n = 24, 26-30 TIP3P cluster and the TIP4P clusters of 25, 28, 29, and 30 molecules.
本研究开发了一种用于水团簇(H₂O)ₙ的几何优化方法。该方法应用于n≤30范围内的TIP3P和TIP4P水团簇，并将所得结构与文献中的全局最小结构进行比较（TIP3P势下n≤25，TIP4P势下n≤30）。该方法未能重现先前报道的n = 24 TIP4P团簇的全局最小值。然而，有可能找到n = 24、26 - 30的TIP3P团簇以及25、28、29和30个分子的TIP4P团簇的新全局最小值。
Zotero 插件