Multicenter bonding within the AIM theory
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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2001
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Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v105_n4-5_p292_Bochicchio http://hdl.handle.net/20.500.12110/paper_1432881X_v105_n4-5_p292_Bochicchio |
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paper:paper_1432881X_v105_n4-5_p292_Bochicchio2023-06-08T16:14:12Z Multicenter bonding within the AIM theory Bochicchio, Roberto Carlos 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. 2001 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v105_n4-5_p292_Bochicchio 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, Roberto Carlos 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. |
author |
Bochicchio, Roberto Carlos |
author_facet |
Bochicchio, Roberto Carlos |
author_sort |
Bochicchio, Roberto Carlos |
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 |
publishDate |
2001 |
url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v105_n4-5_p292_Bochicchio http://hdl.handle.net/20.500.12110/paper_1432881X_v105_n4-5_p292_Bochicchio |
work_keys_str_mv |
AT bochicchiorobertocarlos multicenterbondingwithintheaimtheory |
_version_ |
1768546316928942080 |