Hydration of Fe⁺: A Monte Carlo simulation of water clusters and of a dilute aqueous solution

Monte Carlo statistical thermodynamic computer simulations are reported for several clusters Fe+ (H2O)n at different temperatures and for a dilute aqueous solution of Fe+ at 298 K. The energy of each configuration has been calculated in the pairwise additivity approximation using the MCY potential for the water–water interaction and an ab initio analytical potential built by us for the Fe+–H2O interaction. Energy and structural analysis of the generated configurations lead to the prediction of a coordination number of six for the first hydration shell of the Fe+ ion, both in clusters and in dilute solution. Finally, the variation in the distance to the Fe+ ion of the energy and orientation of water molecules in the solution are discussed. Copyright © 1988 John Wiley & Sons, Inc.