Modeling small hydronium–water clusters

Abstract

We have developed new potentials to model the interactions between H3O+ and H2O and used them to investigate small H3O+⋯(H2O)n clusters for n=1–7. The construction of the potentials uses monomer properties for the long-range interactions and perturbation theory for the short-range terms. We have extensively searched all the potential energy surfaces and discuss the low-energy minima that we have found. We extend the calculations for n=2, 4, and 5 by performing geometry optimizations using density functional theory, starting with minima found with the new model potential.