| Abstract: | The statistical pattern recognition procedure of Marchese and Beveridge for the analysis of Monte Carlo simulations of aqueous ionic solutions [J. Am. Chem. Soc. 106 , 3713 (1984)] has been extended to include average hydrogen positions as well as oxygen positions. In addition, thermal ellipsoids have been calculated for each atom and displayed graphically. Application of this procedure to the analysis of a dilute aqueous solution of Zn++ reveals an octahedral arrangement of water molecules within the ion's first hydration shell. The thermal ellipsoids show that most of the water motion is manifest in the hydrogen atoms. |
