Comparative study of electrostatic solvent response by RISM and PCM methods

Chiodo, S. and Chuev, G. N. and Erofeeva, S. E. and Fedorov, M. V. and Russo, N. and Sicilia, E. (2007) Comparative study of electrostatic solvent response by RISM and PCM methods. International Journal of Quantum Chemistry, 107 (2). pp. 265-274. ISSN 0020-7608

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Abstract

The solvent response on the solute is calculated by the reference interaction site model (RISM) and by the polarizable continuum model (PCM) methods. The linearized RISM technique is developed to treat free energies of atomic and polyatomic ions in water. An empirical repulsive bridge is used for the RISM calculations. The solvent electrostatic potential is approximated by a linear dependence on the solute atomic charges. For a series of monovalent polyatomic cations and anions, the method provides free energies deviating by few percent from the experimental data.