Determination of three-center bond indices from population analyses: A fuzzy atom treatment

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This work proposes the use of the treatment referred to as fuzzy atoms to describe three-center bond indices within studies of electron population analysis. A simple manipulation of our algorithms reported previously for describing multicenter bondings enables us to introduce this methodology in our...

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Detalles Bibliográficos
Autores principales: Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C.
Formato: JOUR
Materias:
Algorithms
Approximation theory
Electrons
Fuzzy sets
Matrix algebra
Computational costs
Electron atomic populations
Electron population analysis
Fuzzy atoms
Chemical bonds
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v109_n29_p6587_Torre
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10895639_v109_n29_p6587_Torre
record_format dspace
spelling todo:paper_10895639_v109_n29_p6587_Torre2023-10-03T16:04:32Z Determination of three-center bond indices from population analyses: A fuzzy atom treatment Torre, A. Alcoba, D.R. Lain, L. Bochicchio, R.C. Algorithms Approximation theory Electrons Fuzzy sets Matrix algebra Computational costs Electron atomic populations Electron population analysis Fuzzy atoms Chemical bonds This work proposes the use of the treatment referred to as fuzzy atoms to describe three-center bond indices within studies of electron population analysis. A simple manipulation of our algorithms reported previously for describing multicenter bondings enables us to introduce this methodology in our mathematical framework, providing suitable numerical determinations of three-center bond indices, two-center bond ones, and electron atomic populations. The results, obtained in selected systems, are discussed and compared to those arising from other procedures of population analysis. © 2005 American Chemical Society. Fil:Bochicchio, R.C. 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_10895639_v109_n29_p6587_Torre
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Algorithms
Approximation theory
Electrons
Fuzzy sets
Matrix algebra
Computational costs
Electron atomic populations
Electron population analysis
Fuzzy atoms
Chemical bonds
spellingShingle Algorithms
Approximation theory
Electrons
Fuzzy sets
Matrix algebra
Computational costs
Electron atomic populations
Electron population analysis
Fuzzy atoms
Chemical bonds
Torre, A.
Alcoba, D.R.
Lain, L.
Bochicchio, R.C.
Determination of three-center bond indices from population analyses: A fuzzy atom treatment
topic_facet Algorithms
Approximation theory
Electrons
Fuzzy sets
Matrix algebra
Computational costs
Electron atomic populations
Electron population analysis
Fuzzy atoms
Chemical bonds
description This work proposes the use of the treatment referred to as fuzzy atoms to describe three-center bond indices within studies of electron population analysis. A simple manipulation of our algorithms reported previously for describing multicenter bondings enables us to introduce this methodology in our mathematical framework, providing suitable numerical determinations of three-center bond indices, two-center bond ones, and electron atomic populations. The results, obtained in selected systems, are discussed and compared to those arising from other procedures of population analysis. © 2005 American Chemical Society.
format JOUR
author Torre, A.
Alcoba, D.R.
Lain, L.
Bochicchio, R.C.
author_facet Torre, A.
Alcoba, D.R.
Lain, L.
Bochicchio, R.C.
author_sort Torre, A.
title Determination of three-center bond indices from population analyses: A fuzzy atom treatment
title_short Determination of three-center bond indices from population analyses: A fuzzy atom treatment
title_full Determination of three-center bond indices from population analyses: A fuzzy atom treatment
title_fullStr Determination of three-center bond indices from population analyses: A fuzzy atom treatment
title_full_unstemmed Determination of three-center bond indices from population analyses: A fuzzy atom treatment
title_sort determination of three-center bond indices from population analyses: a fuzzy atom treatment
url http://hdl.handle.net/20.500.12110/paper_10895639_v109_n29_p6587_Torre
work_keys_str_mv AT torrea determinationofthreecenterbondindicesfrompopulationanalysesafuzzyatomtreatment
AT alcobadr determinationofthreecenterbondindicesfrompopulationanalysesafuzzyatomtreatment
AT lainl determinationofthreecenterbondindicesfrompopulationanalysesafuzzyatomtreatment
AT bochicchiorc determinationofthreecenterbondindicesfrompopulationanalysesafuzzyatomtreatment
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