Structures and vibrational frequencies of small water complexes from electrical molecular mechanics

摘要

A model of intermolecular interaction potentials based on simple electrical energetics has been applied to complexes of water with up to ten interacting monomers. Equilibrium structures, harmonic frequencies, and transition dipoles are reported for the smallest clusters, with the results for the dimer helping to assess the reliability of the model predictions. Trends in monomer separation distances and incremental stability are seen from the results on the larger clusters. The model appears capable of yielding satisfactory potentials for water, potentials that incorporate cooperative or nonpairwise effects.