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

Результат исследований: Вклад в журналСтатьярецензирование

31 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаАнглийский
Страницы (с-по)485-489
Число страниц5
ЖурналChemical Physics Letters
Том418
Номер выпуска4-6
DOI
СостояниеОпубликовано - 6 февр. 2006
Опубликовано для внешнего пользованияДа

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