### Resumen

This work deals with the Fukui and dual reactivity descriptors within the framework of the spin-polarized density functional theory. The first and second derivatives of the electron density and the spin density with respect to the total number of electrons N = N_{α} + N_{β} and with respect to the spin number N_{S} = N_{α} - N _{β} have been formulated by means of reduced density matrices in the representation of the spin-orbitals of a given basis set, providing the matrix extension of those descriptors. The analysis of the eigenvalues and eigenvectors of the Fukui and dual-descriptor matrices yields information on the role played by the molecular orbitals in charge-transfer and spin-polarization processes. This matrix formulation enables determining similarity indices which allows one to evaluate quantitatively the quality of the simple frontier molecular orbital model in conceptual density functional theory. Selected closed- and open-shell systems in different spin symmetries have been studied with this matrix formalism at several levels of electronic correlation. The results confirm the suitability of this approach.

Idioma original | English |
---|---|

Páginas (desde-hasta) | 9594-9604 |

Número de páginas | 11 |

Publicación | Physical Chemistry Chemical Physics |

Volumen | 15 |

N.º | 24 |

DOI | |

Estado | Published - 28 jun 2013 |

### Huella dactilar

### ASJC Scopus subject areas

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

### Citar esto

*Physical Chemistry Chemical Physics*,

*15*(24), 9594-9604. https://doi.org/10.1039/c3cp50736j

}

*Physical Chemistry Chemical Physics*, vol. 15, n.º 24, pp. 9594-9604. https://doi.org/10.1039/c3cp50736j

**Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory.** / Alcoba, Diego R.; Lain, Luis; Torre, Alicia; Oña, Ofelia B.; Chamorro, Eduardo.

Resultado de la investigación: Article

TY - JOUR

T1 - Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

AU - Alcoba, Diego R.

AU - Lain, Luis

AU - Torre, Alicia

AU - Oña, Ofelia B.

AU - Chamorro, Eduardo

PY - 2013/6/28

Y1 - 2013/6/28

N2 - This work deals with the Fukui and dual reactivity descriptors within the framework of the spin-polarized density functional theory. The first and second derivatives of the electron density and the spin density with respect to the total number of electrons N = Nα + Nβ and with respect to the spin number NS = Nα - N β have been formulated by means of reduced density matrices in the representation of the spin-orbitals of a given basis set, providing the matrix extension of those descriptors. The analysis of the eigenvalues and eigenvectors of the Fukui and dual-descriptor matrices yields information on the role played by the molecular orbitals in charge-transfer and spin-polarization processes. This matrix formulation enables determining similarity indices which allows one to evaluate quantitatively the quality of the simple frontier molecular orbital model in conceptual density functional theory. Selected closed- and open-shell systems in different spin symmetries have been studied with this matrix formalism at several levels of electronic correlation. The results confirm the suitability of this approach.

AB - This work deals with the Fukui and dual reactivity descriptors within the framework of the spin-polarized density functional theory. The first and second derivatives of the electron density and the spin density with respect to the total number of electrons N = Nα + Nβ and with respect to the spin number NS = Nα - N β have been formulated by means of reduced density matrices in the representation of the spin-orbitals of a given basis set, providing the matrix extension of those descriptors. The analysis of the eigenvalues and eigenvectors of the Fukui and dual-descriptor matrices yields information on the role played by the molecular orbitals in charge-transfer and spin-polarization processes. This matrix formulation enables determining similarity indices which allows one to evaluate quantitatively the quality of the simple frontier molecular orbital model in conceptual density functional theory. Selected closed- and open-shell systems in different spin symmetries have been studied with this matrix formalism at several levels of electronic correlation. The results confirm the suitability of this approach.

UR - http://www.scopus.com/inward/record.url?scp=84878716829&partnerID=8YFLogxK

U2 - 10.1039/c3cp50736j

DO - 10.1039/c3cp50736j

M3 - Article

C2 - 23670561

AN - SCOPUS:84878716829

VL - 15

SP - 9594

EP - 9604

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 24

ER -