On the molecular theory of aqueous electrolyte solutions. III. A comparison between Born–Oppenheimer and McMillan–Mayer levels of description

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Abstract
The utility of the McMillan–Mayer (MM) theory (applied at the pairwise additive level) for aqueous electrolyte solutions is examined by comparing with results previously obtained for a Born–Oppenheimer (BO) model. The structural properties and mean ionic activity coefficients calculated using both theoretical descriptions are compared for KCl, NaCl, and tetraalkylammonium bromide solutions. It is found that the success of the MM theory strongly depends upon the particular solution considered.