A density functional theory formulation of the reaction field model of solvent effects

Renato Cemtreras, Patricia Pérez, Arie Aizman

Resultado de la investigación: Article

10 Citas (Scopus)

Resumen

It is possible to reformulate the reaction field (RF) model of continuum solvent effects, by considering an approximate expression describing the energy changes from one ground state to another, in the frame of density functional theory (DFT). The energy functional for an arbitrary electronic system coupled to a spin‐independent electrostatic external perturbation is used to derive the well‐known Born expression giving the electrostatic component of the solvation energy of an atomic ion. The approximate RF–DFT model is illustrated for a series of representative singly positive and negatively charged atomic ions. A Kohn–Sham (KS)‐like formalism is then proposed to compute solvation energies within a self‐consistent field scheme. The extension of the RF‐DFT model to molecular systems is also outlined. © 1995 John Wiley & Sons, Inc.

Idioma originalEnglish
Páginas (desde-hasta)433-444
Número de páginas12
PublicaciónInternational Journal of Quantum Chemistry
Volumen56
N.º5
DOI
EstadoPublished - 1 ene 1995

Huella dactilar

Density functional theory
Solvation
density functional theory
formulations
Electrostatics
Ions
solvation
electrostatics
Ground state
energy
ions
formalism
continuums
perturbation
ground state
electronics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Citar esto

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A density functional theory formulation of the reaction field model of solvent effects. / Cemtreras, Renato; Pérez, Patricia; Aizman, Arie.

En: International Journal of Quantum Chemistry, Vol. 56, N.º 5, 01.01.1995, p. 433-444.

Resultado de la investigación: Article

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AU - Aizman, Arie

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