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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry