Solvation energies from the linear response function of density functional theory

Patricia Pérez, Renato Contreras, Arie Aizman

Resultado de la investigación: Article

21 Citas (Scopus)

Resumen

Starting from a local approximation to the softness kernel proposed by Vela and Gásquez [J. Am. Chem. Soc. 112 (1990) 1490], a useful equation for the solvation energy is derived. The resulting expression contains a first order contribution representing the electrostatic solute-solvent interaction energy, and a second order term associated to the fluctuation of the reaction field potential as electrons are added to the solute system. The most relevant result of the present formalism is that the solvation energy displays a linear dependence on the global softness. This expression is tested for a series of atomic and molecular systems.

Idioma originalEnglish
Páginas (desde-hasta)236-242
Número de páginas7
PublicaciónChemical Physics Letters
Volumen260
N.º1-2
DOI
EstadoPublished - 20 sep 1996

Huella dactilar

Solvation
Density functional theory
solvation
softness
density functional theory
solutes
Electrostatics
potential fields
energy
Electrons
electrostatics
formalism
approximation
electrons
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Pérez, Patricia ; Contreras, Renato ; Aizman, Arie. / Solvation energies from the linear response function of density functional theory. En: Chemical Physics Letters. 1996 ; Vol. 260, N.º 1-2. pp. 236-242.
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Solvation energies from the linear response function of density functional theory. / Pérez, Patricia; Contreras, Renato; Aizman, Arie.

En: Chemical Physics Letters, Vol. 260, N.º 1-2, 20.09.1996, p. 236-242.

Resultado de la investigación: Article

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AU - Contreras, Renato

AU - Aizman, Arie

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