Multicenter bonding within the AIM theory

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This study reports the incorporation of recently proposed formalism for the detection and localization of multicenter bonding in molecules, the so-called generalized population analysis, into the framework of the atoms in molecules (AIM) theory. The reliability of this new approach is tested by dire...

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Detalles Bibliográficos
Autores principales: Bochicchio, R., Ponec, R., Torre, A., Lain, L.
Formato: JOUR
Materias:
AIM theory
Chemical bonding
Multicenter bonds
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_1432881X_v105_n4-5_p292_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_1432881X_v105_n4-5_p292_Bochicchio
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spelling todo:paper_1432881X_v105_n4-5_p292_Bochicchio2023-10-03T16:14:02Z Multicenter bonding within the AIM theory Bochicchio, R. Ponec, R. Torre, A. Lain, L. AIM theory Chemical bonding Multicenter bonds This study reports the incorporation of recently proposed formalism for the detection and localization of multicenter bonding in molecules, the so-called generalized population analysis, into the framework of the atoms in molecules (AIM) theory. The reliability of this new approach is tested by direct numerical comparison of the values of multicenter bond indices derived from both the original and the AIM-generalized forms of the population analysis. Fil:Bochicchio, R. 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_1432881X_v105_n4-5_p292_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic AIM theory
Chemical bonding
Multicenter bonds
spellingShingle AIM theory
Chemical bonding
Multicenter bonds
Bochicchio, R.
Ponec, R.
Torre, A.
Lain, L.
Multicenter bonding within the AIM theory
topic_facet AIM theory
Chemical bonding
Multicenter bonds
description This study reports the incorporation of recently proposed formalism for the detection and localization of multicenter bonding in molecules, the so-called generalized population analysis, into the framework of the atoms in molecules (AIM) theory. The reliability of this new approach is tested by direct numerical comparison of the values of multicenter bond indices derived from both the original and the AIM-generalized forms of the population analysis.
format JOUR
author Bochicchio, R.
Ponec, R.
Torre, A.
Lain, L.
author_facet Bochicchio, R.
Ponec, R.
Torre, A.
Lain, L.
author_sort Bochicchio, R.
title Multicenter bonding within the AIM theory
title_short Multicenter bonding within the AIM theory
title_full Multicenter bonding within the AIM theory
title_fullStr Multicenter bonding within the AIM theory
title_full_unstemmed Multicenter bonding within the AIM theory
title_sort multicenter bonding within the aim theory
url http://hdl.handle.net/20.500.12110/paper_1432881X_v105_n4-5_p292_Bochicchio
work_keys_str_mv AT bochicchior multicenterbondingwithintheaimtheory
AT ponecr multicenterbondingwithintheaimtheory
AT torrea multicenterbondingwithintheaimtheory
AT lainl multicenterbondingwithintheaimtheory
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