Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices

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

Resultado de la investigación: Article

4 Citas (Scopus)

Resumen

This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor matrices of those states. The formulation of the Fukui and dual-descriptor matrices in the basis set representation provides a simple evaluation of similarity indices, which show that the reactivity of the excited state is reversed from that of the ground state. The dependence of these indices on the electronic correlation is studied by means of numerical determinations performed in selected systems at different theoretical levels.

Idioma originalEnglish
Páginas (desde-hasta)103-107
Número de páginas5
PublicaciónChemical Physics Letters
Volumen549
DOI
EstadoPublished - 11 oct 2012

Huella dactilar

Excited states
Ground state
ground state
matrices
excitation
reactivity
formulations
evaluation
electronics

ASJC Scopus subject areas

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

Citar esto

Alcoba, Diego R. ; Lain, Luis ; Torre, Alicia ; Oña, Ofelia B. ; Tiznado, William. / Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices. En: Chemical Physics Letters. 2012 ; Vol. 549. pp. 103-107.
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Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices. / Alcoba, Diego R.; Lain, Luis; Torre, Alicia; Oña, Ofelia B.; Tiznado, William.

En: Chemical Physics Letters, Vol. 549, 11.10.2012, p. 103-107.

Resultado de la investigación: Article

TY - JOUR

T1 - Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices

AU - Alcoba, Diego R.

AU - Lain, Luis

AU - Torre, Alicia

AU - Oña, Ofelia B.

AU - Tiznado, William

PY - 2012/10/11

Y1 - 2012/10/11

N2 - This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor matrices of those states. The formulation of the Fukui and dual-descriptor matrices in the basis set representation provides a simple evaluation of similarity indices, which show that the reactivity of the excited state is reversed from that of the ground state. The dependence of these indices on the electronic correlation is studied by means of numerical determinations performed in selected systems at different theoretical levels.

AB - This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor matrices of those states. The formulation of the Fukui and dual-descriptor matrices in the basis set representation provides a simple evaluation of similarity indices, which show that the reactivity of the excited state is reversed from that of the ground state. The dependence of these indices on the electronic correlation is studied by means of numerical determinations performed in selected systems at different theoretical levels.

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