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

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

doi:10.1016/j.cplett.2005.10.117

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

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

Research output: Contribution to journal › Article › peer-review

33 Citations (Scopus)

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.

Original language	English
Pages (from-to)	485-489
Number of pages	5
Journal	Chemical Physics Letters
Volume	418
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.10.117
Publication status	Published - 6 Feb 2006

Keywords

interaction site model
self-consistent field
aqueous solutions
molecular liquids
hydration
fluids
solutes

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10.1016/j.cplett.2005.10.117

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title = "A quasilinear RISM approach for the computation of solvation free energy of ionic species",

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. ",

keywords = "interaction site model, self-consistent field, aqueous solutions, molecular liquids, hydration, fluids, solutes",

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

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T1 - A quasilinear RISM approach for the computation of solvation free energy of ionic species

AU - Chuev, G N

AU - Chiodo, S

AU - Erofeeva, S E

AU - Fedorov, M V

AU - Russo, N

AU - Sicilia, E

PY - 2006/2/6

Y1 - 2006/2/6

N2 - 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.

AB - 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.

KW - interaction site model

KW - self-consistent field

KW - aqueous solutions

KW - molecular liquids

KW - hydration

KW - fluids

KW - solutes

U2 - 10.1016/j.cplett.2005.10.117

DO - 10.1016/j.cplett.2005.10.117

M3 - Article

SN - 0009-2614

VL - 418

SP - 485

EP - 489

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

Abstract

Keywords

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