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

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 informati...

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Detalles Bibliográficos
Autores principales: Alcoba, D.R., Tiznado, W., Oña, O.B., Torre, A., Lain, L.
Formato: JOUR
Materias:
Basis sets
Configuration interactions
Eigenvalues
Hartree-fock
Information concerning
Matrix extension
Molecular reactivity
Open-shell systems
Chemistry
Physical chemistry
Eigenvalues and eigenfunctions
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v533_n_p114_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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. © 2012 Elsevier B.V. All rights reserved.

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