Abstract

GONZALEZ-JIMENEZ, Eduardo et al. Cálculo de la estructura de pequeños cúmulos de moléculas de agua usando un potencial empírico. Rev. Soc. Quím. Méx [online]. 2002, vol.46, n.1, pp.10-16. ISSN 0583-7693.

The interaction energy and structure of local minima of water clusters (H₂O)_n with n = 2-8 has been calculated using Monte Carlo method and recently refined empirical potential functions. A nearly lineal relation between the interaction energy and the cluster size was found. We have found, that cyclic structures are the most stable ones of n = 3-5. For the clusters of six water molecules the most stable configuration corresponds to "open book" sutructure. The configurations of clusters of 7 and 8 water molecules are compact ones and contain nearly regular quadrangles. The correlation exists between inter-oxygen distances and the cluster size.

Keywords : Clusters; water molecules; empirical potential function; Monte Carlo method.