Application Of ABEEM/MM Model To Study The Way Of Small Water Clusters' Growth

ABEEM/MM model and ab initio method has been applied to study the best way of adding one or two water molecules on small water clusters. On this basis, we simulate possible ways of small water clusters'growth taking single circles (H2O)n(n=3~6) as the fragment. This paper compute the various properties of the water clusters (H2O)n(n=3~6) and the parts among them in the process of their growth, such as optimized geometries, the hydrogen strength, ABEEM charge distributions, hydrogen bonds'structural parameters, et al. We also analyze the H-bond interactions'effect on some properties of these water clusters. The results of the geometry optimizations and the properties'change rules from AEBBM/MM method are fitted well to those obtained from ab initio.