Stability of Oxygen and Hydrogen of Water Molecules around Solute Ions in Aqueous Solutions

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Relative stability of oxygen and hydrogen atoms of water molecules in aqueous ion-bearing solutions is presented by evaluating their reduced partition function ratios based on the theory of equilibrium isotope effects. The evaluation relied on an ab initio molecular orbital computation. The presence of an aqueous ion basically influences only the stability of oxygen / hydrogen in direct contact. The decreasing order in stability of the oxygen atom of a water molecule in the primary hydration sphere of aqueous Group 1 and Group 2 metal ions and Cl- and SO42- anions is: Mg2+> Ca2+ > Li+ > bulk water ≥ SO42- ≈ Na+ ≈ （Cl-） ≥ K+. Similarly, the decreasing order in stability of the hydrogen atom of a water molecule is: bulk water ≈ Li+ ≈ Na+ ≈ K+ ≈ Mg2+ ≥ Ca2+ ≈ SO42- > Cl-. The influence of those ions on stability of oxygen and hydrogen atoms of water molecules in the secondary and outer hydration spheres is minimal. Those computational results are consistent with experiments on isotope salt effects.

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