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

doi:10.1002/qua.21188

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 journal › Article › peer-review

19 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 language	English
Pages (from-to)	265-274
Number of pages	10
Journal	International Journal of Quantum Chemistry
Volume	107
Issue number	2
DOIs	https://doi.org/10.1002/qua.21188
Publication status	Published - 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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title = "Comparative study of electrostatic solvent response by RISM and PCM methods",

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. ",

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",

author = "S. Chiodo and Chuev, {G. N.} and Erofeeva, {S. E.} and Fedorov, {M. V.} and N. Russo and E. Sicilia",

year = "2007",

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doi = "10.1002/qua.21188",

language = "English",

volume = "107",

pages = "265--274",

journal = "International Journal of Quantum Chemistry",

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T1 - Comparative study of electrostatic solvent response by RISM and PCM methods

AU - Chiodo, S.

AU - Chuev, G. N.

AU - Erofeeva, S. E.

AU - Fedorov, M. V.

AU - Russo, N.

AU - Sicilia, E.

PY - 2007/2

Y1 - 2007/2

N2 - 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.

AB - 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.

KW - electrostatic solvent response

KW - reference interaction site model

KW - polarizable continuum model

KW - interaction site model

KW - self consistent field

KW - aqueous solutions

KW - molecular liquids

KW - integral equations

KW - ionic solutes

KW - solvation

KW - hydration

U2 - 10.1002/qua.21188

DO - 10.1002/qua.21188

M3 - Article

SN - 0020-7608

VL - 107

SP - 265

EP - 274

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 2

ER -

Comparative study of electrostatic solvent response by RISM and PCM methods

Abstract

Keywords

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