Fig. 2.
Plots of the calculated HB distortions and their correlation with the calculated electric field. (A) Distribution functions for HB distortions (rOH) at several different temperatures. (B) Contour plots of the joint distribution function of rOH and E at 298 K. Contour colors mark the decay of the distribution, with violet representing highest probability density and red representing lowest probability density. Points on the outermost contour are 22 times less probable than those on the inner contour. The local electric field varies only weakly as a function of HB distortion for molecules with rOH > 2.2 Å resulting in the observed shoulder in p(E).