A quasilinear RISM approach for the computation of solvation free energy of ionic species

Chuev, G N and Chiodo, S and Erofeeva, S E and Fedorov, M V and Russo, N and Sicilia, E (2006) A quasilinear RISM approach for the computation of solvation free energy of ionic species. Chemical Physics Letters, 418 (4-6). pp. 485-489. ISSN 0009-2614 (https://doi.org/10.1016/j.cplett.2005.10.117)

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Abstract

A linearized RISM technique is developed to treat free energies of hydrated ions. The solvent response on the solute is calculated with the introduction of an empirical repulsive bridge function. The solvent electrostatic potential is approximated by a linear dependence on the solute charge. The approximating coefficients are derived by fitting the electrostatic energy of solvent.. that is in turns computed by the charging procedure. 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:35684
    Dates:
    Date
    Event
    6 February 2006
    Published
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:08 Nov 2011 15:37
    Last modified:11 Nov 2024 10:00
    URI:https://strathprints.strath.ac.uk/id/eprint/35684
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