Autoionization in Liquid Water

@article{Geissler2001AutoionizationIL,
  title={Autoionization in Liquid Water},
  author={Philip L. Geissler and Christoph Dellago and David W. Chandler and J{\"u}rg Hutter and Michele Parrinello},
  journal={Science},
  year={2001},
  volume={291},
  pages={2121 - 2124}
}
The dissociation of a water molecule in liquid water is the fundamental event in acid-base chemistry, determining the pH of water. Because of the short time scales and microscopic length scales involved, the dynamics of this autoionization have not been directly probed by experiment. Here, the autoionization mechanism is revealed by sampling and analyzing ab initio molecular dynamics trajectories. We identify the rare fluctuations in solvation energies that destabilize an oxygen-hydrogen bond… 
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