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The Recombination of Hydronium and Hydroxide Ions in Liquid Water

One of the most fundamental processes in liquid water is the ionization of water. Once a water molecule ionizes, the hydronium and hydroxide ions can either separate away from each other or recombine. Since ionization is a slow process that cannot be easily simulated on a computer. In the move above, we examined using ab initio molecular dynamics (AIMD) to study the recombination of hydronium and hydroxide ions in water. We find, very interestingly, is that the water wire connecting the ions undergoes a collective compression leading to a concerted proton transfer of 3 protons.