Comparative study of electrostatic solvent response by RISM and PCM methods

S. Chiodo, G. N. Chuev, S. E. Erofeeva, M. V. Fedorov, N. Russo, E. Sicilia

Research output: Contribution to journalArticle

18 Citations (Scopus)

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. 

Original languageEnglish
Pages (from-to)265-274
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number2
DOIs
Publication statusPublished - Feb 2007

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

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