Oxygen-hydrogen orientational distribution functions

Hydrogen Bonding and Oxygen-Hydrogen Orientational Distribution Functions... 

The orientational structure of water near a metal surface has obvious consequences for the electrostatic potential across an interface, since any orientational anisotropy creates an electric field that interacts with the metal electrons. Hydrogen bonds are formed mainly within the adsorbate layer but also between the adsorbate and the second layer. The left side of Fig. 20 shows the orientational distribution of the molecular dipole moment, relative to the surface, normal in various distance ranges from the Hg(lll) surface. Additionally, the oxygen density profile is plotted. The baselines between distribution functions cut through the density profile. The distribution function in each panel on the left side is for the subset of molecules that are located in the distance range between these lines on the right side. Over the first peak in the density profiles (panels a tod), there are almost no molecules whose dipole moment is perpendicular to the surface, as would be expected for an isolated molecule on... 

Figure 4-26. Radial distribution functions between water oxygen and hydrogen sites and the Cl and Na+ ions in ambient aqueous solution at infinite dilution. Orientational averages of the 3D water-ion distributions obtained from the SC-3D-RISM/HNC theory (sohd hnes), results following from the site-site RISM/HNC approach (dash dotted lines), and molecular simulation data [112] (short dashed lines).

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