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

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)114-117
Number of pages4
JournalChemical Physics Letters
Volume533
DOIs
Publication statusPublished - 23 Apr 2012

ASJC Scopus subject areas

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

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