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Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory

1998; American Chemical Society; Volume: 102; Issue: 1 Linguagem: Inglês

10.1021/jp972072r

1520-5215

Maria Pavlov, Per E. M. Siegbahn, Magnus Sandström,

Advanced Physical and Chemical Molecular Interactions

In order to study the coordinative behavior of doubly charged metal ions in water, a few representative metals have been chosen for theoretical studies. These are the group 2 metal ions beryllium, magnesium, and calcium and the group 12 zinc ion. The density functional method B3LYP has been used with very large basis sets. It is found that the water dipole moment and polarizabilities, which are critical for the accuracy of the binding energies, are very well reproduced provided that the basis set on the metal is included in the calculations. One of the main points of the present investigation has been to study the boundary between the first and second hydration shells. Trends of binding energies and structures are also discussed.