A theory is presented to study the ionic equilibrium of water. Its equilibrium constant is expressed in terms of the chemical potentials of H2O, H3O+, and HO− and is calculated by combining molecular dynamics and test particle methods. Intermolecular potentials are studied in detail. The theory predicts a pH of a correct order of magnitude. Polarization effects are surprisingly large; both the polarization of water molecules by the ion and the backpolarization of strong H bonds around the ion by water molecules play an important role and dominate the process under investigation.
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Guissani et al. (1988) studied this question.
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