### 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 original | English |
---|---|

Páginas (desde-hasta) | 433-444 |

Número de páginas | 12 |

Publicación | International Journal of Quantum Chemistry |

Volumen | 56 |

N.º | 5 |

DOI | |

Estado | Published - 1 ene 1995 |

### Huella dactilar

### ASJC Scopus subject areas

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

### Citar esto

*International Journal of Quantum Chemistry*,

*56*(5), 433-444. https://doi.org/10.1002/qua.560560503

}

*International Journal of Quantum Chemistry*, vol. 56, n.º 5, pp. 433-444. https://doi.org/10.1002/qua.560560503

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

Resultado de la investigación: Article

TY - JOUR

T1 - A density functional theory formulation of the reaction field model of solvent effects

AU - Cemtreras, Renato

AU - Pérez, Patricia

AU - Aizman, Arie

PY - 1995/1/1

Y1 - 1995/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84981627481&partnerID=8YFLogxK

U2 - 10.1002/qua.560560503

DO - 10.1002/qua.560560503

M3 - Article

AN - SCOPUS:84981627481

VL - 56

SP - 433

EP - 444

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 5

ER -