Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach

Diego R. Alcoba, William Tiznado, Ofelia B. Oña, Alicia Torre, Luis Lain

Resultado de la investigación: Article

7 Citas (Scopus)

Resumen

This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail.

Idioma originalEnglish
Páginas (desde-hasta)114-117
Número de páginas4
PublicaciónChemical Physics Letters
Volumen533
DOI
EstadoPublished - 23 abr 2012

Huella dactilar

matrices
Eigenvalues and eigenfunctions
configuration interaction
eigenvectors
eigenvalues
reactivity
coefficients
interactions

ASJC Scopus subject areas

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

Citar esto

Alcoba, Diego R. ; Tiznado, William ; Oña, Ofelia B. ; Torre, Alicia ; Lain, Luis. / Fukui and dual-descriptor matrices in the basis-set representation : A spin-free approach. En: Chemical Physics Letters. 2012 ; Vol. 533. pp. 114-117.
@article{b38580c24b724e71ace08c1a4818deaf,
title = "Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach",
abstract = "This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail.",
author = "Alcoba, {Diego R.} and William Tiznado and O{\~n}a, {Ofelia B.} and Alicia Torre and Luis Lain",
year = "2012",
month = "4",
day = "23",
doi = "10.1016/j.cplett.2012.03.009",
language = "English",
volume = "533",
pages = "114--117",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

Fukui and dual-descriptor matrices in the basis-set representation : A spin-free approach. / Alcoba, Diego R.; Tiznado, William; Oña, Ofelia B.; Torre, Alicia; Lain, Luis.

En: Chemical Physics Letters, Vol. 533, 23.04.2012, p. 114-117.

Resultado de la investigación: Article

TY - JOUR

T1 - Fukui and dual-descriptor matrices in the basis-set representation

T2 - A spin-free approach

AU - Alcoba, Diego R.

AU - Tiznado, William

AU - Oña, Ofelia B.

AU - Torre, Alicia

AU - Lain, Luis

PY - 2012/4/23

Y1 - 2012/4/23

N2 - This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail.

AB - This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail.

UR - http://www.scopus.com/inward/record.url?scp=84859558922&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2012.03.009

DO - 10.1016/j.cplett.2012.03.009

M3 - Article

AN - SCOPUS:84859558922

VL - 533

SP - 114

EP - 117

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -