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...

Descripción completa

Guardado en:
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
id todo:paper_00092614_v533_n_p114_Alcoba
record_format dspace
spelling todo:paper_00092614_v533_n_p114_Alcoba2023-10-03T14:08:30Z Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach Alcoba, D.R. Tiznado, W. Oña, O.B. Torre, A. Lain, L. Basis sets Configuration interactions Eigenvalues Hartree-fock Information concerning Matrix extension Molecular reactivity Open-shell systems Chemistry Physical chemistry Eigenvalues and eigenfunctions 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v533_n_p114_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Basis sets
Configuration interactions
Eigenvalues
Hartree-fock
Information concerning
Matrix extension
Molecular reactivity
Open-shell systems
Chemistry
Physical chemistry
Eigenvalues and eigenfunctions
spellingShingle Basis sets
Configuration interactions
Eigenvalues
Hartree-fock
Information concerning
Matrix extension
Molecular reactivity
Open-shell systems
Chemistry
Physical chemistry
Eigenvalues and eigenfunctions
Alcoba, D.R.
Tiznado, W.
Oña, O.B.
Torre, A.
Lain, L.
Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
topic_facet Basis sets
Configuration interactions
Eigenvalues
Hartree-fock
Information concerning
Matrix extension
Molecular reactivity
Open-shell systems
Chemistry
Physical chemistry
Eigenvalues and eigenfunctions
description 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.
format JOUR
author Alcoba, D.R.
Tiznado, W.
Oña, O.B.
Torre, A.
Lain, L.
author_facet Alcoba, D.R.
Tiznado, W.
Oña, O.B.
Torre, A.
Lain, L.
author_sort Alcoba, D.R.
title Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
title_short Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
title_full Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
title_fullStr Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
title_full_unstemmed Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
title_sort fukui and dual-descriptor matrices in the basis-set representation: a spin-free approach
url http://hdl.handle.net/20.500.12110/paper_00092614_v533_n_p114_Alcoba
work_keys_str_mv AT alcobadr fukuianddualdescriptormatricesinthebasissetrepresentationaspinfreeapproach
AT tiznadow fukuianddualdescriptormatricesinthebasissetrepresentationaspinfreeapproach
AT onaob fukuianddualdescriptormatricesinthebasissetrepresentationaspinfreeapproach
AT torrea fukuianddualdescriptormatricesinthebasissetrepresentationaspinfreeapproach
AT lainl fukuianddualdescriptormatricesinthebasissetrepresentationaspinfreeapproach
_version_ 1807324343377592320

Ejemplares similares