Topological population analysis from higher order densities. I. Hartree-Fock level

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In this work we present the formulation of a topological population analysis derived from reduced density matrices of arbitrary order. We describe the construction of a mathematical framework which is suitable for handling any number of physical atomic regions. The procedure provides appropriate too...

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Autores principales:	Bochicchio, R., Lain, L., Torre, A., Ponec, R.
Formato:	JOUR
Materias:	Multicenter bonds Population analysis
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_02599791_v28_n1-3_p83_Bochicchio
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_02599791_v28_n1-3_p83_Bochicchio
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spelling	todo:paper_02599791_v28_n1-3_p83_Bochicchio2023-10-03T15:11:43Z Topological population analysis from higher order densities. I. Hartree-Fock level Bochicchio, R. Lain, L. Torre, A. Ponec, R. Multicenter bonds Population analysis In this work we present the formulation of a topological population analysis derived from reduced density matrices of arbitrary order. We describe the construction of a mathematical framework which is suitable for handling any number of physical atomic regions. The procedure provides appropriate tools for enabling the detection and direct localization of multicenter bondings in molecules. 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_02599791_v28_n1-3_p83_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	Multicenter bonds Population analysis
spellingShingle	Multicenter bonds Population analysis Bochicchio, R. Lain, L. Torre, A. Ponec, R. Topological population analysis from higher order densities. I. Hartree-Fock level
topic_facet	Multicenter bonds Population analysis
description	In this work we present the formulation of a topological population analysis derived from reduced density matrices of arbitrary order. We describe the construction of a mathematical framework which is suitable for handling any number of physical atomic regions. The procedure provides appropriate tools for enabling the detection and direct localization of multicenter bondings in molecules.
format	JOUR
author	Bochicchio, R. Lain, L. Torre, A. Ponec, R.
author_facet	Bochicchio, R. Lain, L. Torre, A. Ponec, R.
author_sort	Bochicchio, R.
title	Topological population analysis from higher order densities. I. Hartree-Fock level
title_short	Topological population analysis from higher order densities. I. Hartree-Fock level
title_full	Topological population analysis from higher order densities. I. Hartree-Fock level
title_fullStr	Topological population analysis from higher order densities. I. Hartree-Fock level
title_full_unstemmed	Topological population analysis from higher order densities. I. Hartree-Fock level
title_sort	topological population analysis from higher order densities. i. hartree-fock level
url	http://hdl.handle.net/20.500.12110/paper_02599791_v28_n1-3_p83_Bochicchio
work_keys_str_mv	AT bochicchior topologicalpopulationanalysisfromhigherorderdensitiesihartreefocklevel AT lainl topologicalpopulationanalysisfromhigherorderdensitiesihartreefocklevel AT torrea topologicalpopulationanalysisfromhigherorderdensitiesihartreefocklevel AT ponecr topologicalpopulationanalysisfromhigherorderdensitiesihartreefocklevel
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Topological population analysis from higher order densities. I. Hartree-Fock level

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