Multiscale approach to explore the potential energy surface of water clusters (H2O)n n ≤ 8

被引：29

作者：

Nguyen, Quoc Chinh ^{[1
]}

Ong, Yew Soon ^{[2
]}

Soh, Harold ^{[3
]}

Kuo, Jer-Lai ^{[1
]}

机构：

[1] Nanyang Technol Univ, Sch Math & Phys Sci, Singapore 637371, Singapore

[2] Nanyang Technol Univ, Sch Comp Engn, Singapore 639798, Singapore

[3] ASTAR, Inst High Performance Comp, Singapore 117528, Singapore

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 28期

关键词：

D O I：

10.1021/jp802118j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We propose a multiscale method to explore the energy landscape of water clusters. An asynchronous genetic algorithm is employed to explore the potential energy surface (PES) of OSS2 and TTM2.1-F models. Local minimum structures are collected on the fly, and the ultrafast shape recognition algorithm was used to remove duplicate structures. These structures are then refined at the B3LYP/6-31+G* level. The number of distinct local minima we found (21, 76, 369, 1443, and 3563 isomers for n = 4-8, respectively) reflects the complexity of the PES of water clusters.

引用

页码：6257 / 6261

页数：5