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...
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Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v549_n_p103_Alcoba http://hdl.handle.net/20.500.12110/paper_00092614_v549_n_p103_Alcoba |
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paper:paper_00092614_v549_n_p103_Alcoba2023-06-08T14:33:54Z Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices Oña, Ofelia Beatriz 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. 2012 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v549_n_p103_Alcoba 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 Oña, Ofelia Beatriz 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. |
author |
Oña, Ofelia Beatriz |
author_facet |
Oña, Ofelia Beatriz |
author_sort |
Oña, Ofelia Beatriz |
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 |
publishDate |
2012 |
url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v549_n_p103_Alcoba http://hdl.handle.net/20.500.12110/paper_00092614_v549_n_p103_Alcoba |
work_keys_str_mv |
AT onaofeliabeatriz groundandexcitedstatesimilaritystudiesbymeansoffukuianddualdescriptormatrices |
_version_ |
1768545077598093312 |