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.

  • Item type:Article
    ID code:35682
    Dates:
    Date
    Event
    February 2007
    Published
    Keywords:electrostatic solvent response, reference interaction site model, polarizable continuum model, interaction site model, self consistent field, aqueous solutions, molecular liquids, integral equations, ionic solutes, solvation, hydration, Physics, Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry, Condensed Matter Physics
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:08 Nov 2011 15:50
    Last modified:20 Jan 2021 19:50
    URI:https://strathprints.strath.ac.uk/id/eprint/35682
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