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Comparative study of electrostatic solvent response by RISM and PCM methods
Author(s) -
Chiodo S.,
Chuev G. N.,
Erofeeva S. E.,
Fedorov M. V.,
Russo N.,
Sicilia E.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21188
Subject(s) - polyatomic ion , polarizable continuum model , chemistry , polarizability , ion , solvent , solvent effects , computational chemistry , quantum , thermodynamics , molecule , quantum mechanics , physics , organic chemistry
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. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007