HYDRATION OF BERYLLIUM, MAGNESIUM, CALCIUM, AND ZINC IONS USING DENSITY-FUNCTIONAL THEORY

In order to study the coordinative behavior of doubly charged metal io ns in water, a few representative metals have been chosen for theoreti cal studies. These are the group 2 metal ions beryllium, magnesium, an d calcium and the group 12 zinc ion. The density functional method B3L YP has been used with very large basis sets. It is found that the wate r dipole moment and polarizabilities, which are critical for the accur acy of the binding energies, are very well reproduced provided that th e basis set on the metal is included in the calculations. One of the m ain points of the present investigation has been to study the boundary between the first and second hydration shells. Trends of binding ener gies and structures are also discussed.