Pivot method for global optimization: A study of water clusters (H2O)N with 2 ≤ N ≤ 33

Pablo Nigra, Sabre Kais

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28 Citations (Scopus)

Abstract

By means of the pivot method, an optimization work on water clusters (H2O)N, with 2 ≤ N ≤ 33, is carried out using an ab initio rigid molecule model, the Matsuoka-Clementi-Yoshimine potential, and an empirical flexible molecule model, the Stillinger-Rahman potential. The results show that, under certain conditions, the pivot method algorithm is likely to yield optimized structures that are related to one another in such a manner that they form families. The structures in a family can be thought of as formed from the aggregation of single units to some specific structures. In addition, the sequences present an apparent asymptotic behavior.

Original languageEnglish
Pages (from-to)433-438
Number of pages6
JournalChemical Physics Letters
Volume305
Issue number5-6
DOIs
Publication statusPublished - 28 May 1999

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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