Global optimization analysis of water clusters (H2O)n (11≤n≤13) through a genetic evolutionary approach

被引：48

作者：

Guimaraes, FF

Belchior, JC ^{[1
]}

Johnston, RL

Roberts, C

机构：

[1] Univ Fed Minas Gerais, Dept Quim ICEx, BR-31270901 Belo Horizonte, MG, Brazil

[2] Univ Birmingham, Sch Chem Sci, Birmingham B15 2TT, W Midlands, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 116卷 / 19期

关键词：

D O I：

10.1063/1.1471240

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：

The structures and stabilities of water clusters (H2O)(n) with 11less than or equal tonless than or equal to13 are determined by a genetic algorithm approach with two new evolutionary operators-namely annihilator and history operators. These studies show that the modified genetic algorithm provides an efficient procedure for calculating global minima with an especial attention to molecular water clusters. The actual results are in quantitative agreement with previous calculations using the basin hopping Monte Carlo method. (C) 2002 American Institute of Physics.

引用

页码：8327 / 8333

页数：7