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

Freddy Guimaraes; JC Belchior; Roy Johnston; Christopher Roberts

doi:10.1063/1.1471240

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

Freddy Guimaraes, JC Belchior, Roy Johnston, Christopher Roberts

Chemistry

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42 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	8327-8333
Number of pages	7
Journal	Journal of Chemical Physics
Volume	116
Issue number	19
DOIs	https://doi.org/10.1063/1.1471240
Publication status	Published - 1 Jan 2002

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

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