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. 2012 Feb 29;136(8):084109. doi: 10.1063/1.3688228

Figure 1.

Figure 1

Monte Carlo results for the potential energy of a water molecule as one of its protons is moved toward and away from the oxygen. In the insets, oxygen is rendered in red, protons in white, and electron pairs in green. The depth of the minimum relative to the dissociation limit (rO-H →∞) corresponds to the proton affinity of hydroxide.