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

Diego R. Alcoba, Luis Lain, Alicia Torre, Ofelia B. Oña, Eduardo Chamorro

Resultado de la investigación: Article

9 Citas (Scopus)

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 = 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.

Idioma originalEnglish
Páginas (desde-hasta)9594-9604
Número de páginas11
PublicaciónPhysical Chemistry Chemical Physics
Volumen15
N.º24
DOI
EstadoPublished - 28 jun 2013

Huella dactilar

Density functional theory
density functional theory
matrices
Molecular orbitals
molecular orbitals
Spin polarization
Eigenvalues and eigenfunctions
Carrier concentration
Charge transfer
eigenvectors
Derivatives
eigenvalues
reactivity
charge transfer
Electrons
formalism
formulations
orbitals
symmetry
polarization

ASJC Scopus subject areas

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

Citar esto

Alcoba, Diego R. ; Lain, Luis ; Torre, Alicia ; Oña, Ofelia B. ; Chamorro, Eduardo. / Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory. En: Physical Chemistry Chemical Physics. 2013 ; Vol. 15, N.º 24. pp. 9594-9604.
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abstract = "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.",
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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.

En: Physical Chemistry Chemical Physics, Vol. 15, N.º 24, 28.06.2013, p. 9594-9604.

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.

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