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

被引：34

作者：

Chuev, GN

Chiodo, S

Erofeeva, SE

Fedorov, MV

Russo, N

Sicilia, E

机构：

[1] Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, CS, Italy

[2] Univ Calabria, Ctr Calcolo Alte Prestazioni Elaborazioni Paralle, Ctr Eccellenza MURST, I-87030 Arcavacata Di Rende, CS, Italy

[3] Univ Coll Dublin, Theory & Computat Grp, Ctr Synth & Chem Biol,Dept Chem, Conway Inst Biomol & Biomed Res, Dublin 4, Ireland

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 418卷 / 4-6期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1016/j.cplett.2005.10.117

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：485 / 489

页数：5

共 32 条

[1] On the validity of electrostatic linear response in polar solvents [J].