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

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 matric...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Alcoba, D.R., Lain, L., Torre, A., Oña, O.B., Tiznado, W.
Formato: JOUR
Materias:
Basis sets
Electronic correlation
First excited state
Molecular systems
Quantitative study
Similarity indices
Ground state
Excited states
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v549_n_p103_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00092614_v549_n_p103_Alcoba
record_format dspace
spelling todo:paper_00092614_v549_n_p103_Alcoba2023-10-03T14:08:31Z Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices Alcoba, D.R. Lain, L. Torre, A. Oña, O.B. Tiznado, W. Basis sets Electronic correlation First excited state Molecular systems Quantitative study Similarity indices Ground state Excited states 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. © 2012 Elsevier B.V. All rights reserved. Fil:Oña, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v549_n_p103_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
Electronic correlation
First excited state
Molecular systems
Quantitative study
Similarity indices
Ground state
Excited states
spellingShingle Basis sets
Electronic correlation
First excited state
Molecular systems
Quantitative study
Similarity indices
Ground state
Excited states
Alcoba, D.R.
Lain, L.
Torre, A.
Oña, O.B.
Tiznado, W.
Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
topic_facet Basis sets
Electronic correlation
First excited state
Molecular systems
Quantitative study
Similarity indices
Ground state
Excited states
description 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. © 2012 Elsevier B.V. All rights reserved.
format JOUR
author Alcoba, D.R.
Lain, L.
Torre, A.
Oña, O.B.
Tiznado, W.
author_facet Alcoba, D.R.
Lain, L.
Torre, A.
Oña, O.B.
Tiznado, W.
author_sort Alcoba, D.R.
title Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
title_short Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
title_full Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
title_fullStr Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
title_full_unstemmed Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
title_sort ground and excited state similarity studies by means of fukui and dual-descriptor matrices
url http://hdl.handle.net/20.500.12110/paper_00092614_v549_n_p103_Alcoba
work_keys_str_mv AT alcobadr groundandexcitedstatesimilaritystudiesbymeansoffukuianddualdescriptormatrices
AT lainl groundandexcitedstatesimilaritystudiesbymeansoffukuianddualdescriptormatrices
AT torrea groundandexcitedstatesimilaritystudiesbymeansoffukuianddualdescriptormatrices
AT onaob groundandexcitedstatesimilaritystudiesbymeansoffukuianddualdescriptormatrices
AT tiznadow groundandexcitedstatesimilaritystudiesbymeansoffukuianddualdescriptormatrices
_version_ 1782025583257976832

Ejemplares similares