MiS Preprint Repository

We have decided to discontinue the publication of preprints on our preprint server as of 1 March 2024. The publication culture within mathematics has changed so much due to the rise of repositories such as ArXiV ( that we are encouraging all institute members to make their preprints available there. An institute's repository in its previous form is, therefore, unnecessary. The preprints published to date will remain available here, but we will not add any new preprints here.

MiS Preprint

Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction

Gennady Chuev, Maxim V. Fedorov, Sandro Chiodo, Nino Russo and Emilia Sicilia


We have tested the reference interaction site model (RISM) for the case of the hypernetted chain (HNC) and the partially linearized hypernetted chain (PLHNC) closures improved by a repulsive bridge correction (RBC) for ionic hydrated species. We have analyzed the efficiency of the RISM/HNC+RBC and RISM/PLHNC+RBC techniques for decomposition of the electrostatic and the nonpolar hydration energies on the energetic and the enthalpic parts for polyatomic ions when the repulsive bridge correction is treated as a thermodynamic perturbation, and investigate the repulsive bridge effect on the electrostatic potential induced by solvent on solute atoms. For a number of univalent and bivalent atomic ions, molecular cations and anions the method provides hydration energies deviating only by several percents from the experimental data. In most cases the enthalpic contributions to the free energies are also close to the experimental results. The above models are able to satisfactory predict the hydration energies as well as the electrostatic potential around the ionic species. For univalent atomic ions they also provide qualitative estimates of the Samoilov activation energies.

MSC Codes:
92E99, 82-08, 82B05
82.20.Wt, 82.20.Yn, 82.30.Rs
integral equations, solution chemistry, ionic hydration

Related publications

2008 Repository Open Access
Nino Russo, Emilia Sicilia, Gennady N. Chuev, Sandro Chiodo and Maxim V. Fedorov

Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction

In: Journal of computational chemistry, 29 (2008) 14, pp. 2406-2415