An investigation of hydrogen transfer in water clusters

Abstract

The potential energy surface of the (H2O)5 water cluster is examined using Kohn–Sham density functional theory, Hartree–Fock theory and second-order Mo/ller–Plesset theory. Two distinct minima on the energy surface may be interconverted through the transfer of two hydrogen atoms, representing a possible mechanism for ionic dissociation in water clusters. Our calculations suggest a concerted mechanism where the two hydrogen atoms move simultaneously through a late transition state.