Study of Small Water Clusters Using the Effective Fragment Potential Model

The recently developed effective fragment potential (EFP) model is applied to the description of a series of small water clusters, (H2O)n, n = 3−5. These results are compared with those found in the literature. The model accurately reproduces results obtained at ab initio levels of theory, while the computational cost is comparable to that of models employing empirical potentials. The EFP model thus offers significant promise as an inexpensive alternative to the Hartree−Fock methodology in the treatment of small water clusters. Disciplines Chemistry Comments Reprinted (adapted) with permission from Journal of Physical Chemistry A 102 (1998): 2650, doi:10.1021/ jp9733633. Copyright 1998 American Chemical Society. This article is available at Iowa State University Digital Repository: http://lib.dr.iastate.edu/chem_pubs/341 Study of Small Water Clusters Using the Effective Fragment Potential Model Grant N. Merrill and Mark S. Gordon* Department of Chemistry, Iowa State UniVersity, Ames, Iowa 50011 ReceiVed: October 16, 1997; In Final Form: January 5, 1998 The recently developed effective fragment potential (EFP) model is applied to the description of a series of small water clusters, (H2O)n, n ) 3-5. These results are compared with those found in the literature. The model accurately reproduces results obtained at ab initio levels of theory, while the computational cost is comparable to that of models employing empirical potentials. The EFP model thus offers significant promise as an inexpensive alternative to the Hartree-Fock methodology in the treatment of small water clusters.