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: Contribución a una revistaArtículo

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 originalInglés
Páginas (desde-hasta)114-117
Número de páginas4
PublicaciónChemical Physics Letters
Volumen533
DOI
EstadoPublicada - 23 abr 2012

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella Profundice en los temas de investigación de 'Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach'. En conjunto forman una huella única.

  • Citar esto