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 original | English |
|---|---|
| Páginas (desde-hasta) | 236-242 |
| Número de páginas | 7 |
| Publicación | Chemical Physics Letters |
| Volumen | 260 |
| N.º | 1-2 |
| DOI | |
| Estado | Published - 20 sep 1996 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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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
TY - JOUR
T1 - Solvation energies from the linear response function of density functional theory
AU - Pérez, Patricia
AU - Contreras, Renato
AU - Aizman, Arie
PY - 1996/9/20
Y1 - 1996/9/20
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0030595233&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(96)00873-1
DO - 10.1016/0009-2614(96)00873-1
M3 - Article
AN - SCOPUS:0030595233
VL - 260
SP - 236
EP - 242
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -