Chuev, Gennady N. and Fedorov, Maxim V. and Chiodo, Sandro and Russo, Nino and Sicilia, Emilia (2008) Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction. Journal of Computational Chemistry, 29 (14). pp. 2406-2415. ISSN 0192-8651Full text not available in this repository. (Request a copy from the Strathclyde author)
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.
|Keywords:||electrostatic solvent response, reference interaction site model, density functional theory, integral-equation theory, self consistent field, thermodynamic perturbation, monte carlo simulation, solvation, atom force-field, AQUEOUS-SOLUTION, hypernetted chain, Physics, Computational Mathematics, Chemistry(all)|
|Subjects:||Science > Physics|
|Department:||Faculty of Science > Physics|
|Depositing user:||Pure Administrator|
|Date Deposited:||08 Nov 2011 11:24|
|Last modified:||06 Jan 2017 10:22|