Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach

This study reports an extension of our previously described method of nonlinear population analysis to the study of open-shell systems. The results clearly show that this procedure allows one to detect and to localize the presence of multicenter bonding in this type of system. A comparison between t...

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Autores principales:	Ponec, R., Torre, A., Lain, L., Bochicchio, R.C.
Formato:	JOUR
Materias:	Multicenter bonding Open-shell systems Population analysis
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00207608_v77_n4_p710_Ponec
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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spelling	todo:paper_00207608_v77_n4_p710_Ponec2023-10-03T14:19:28Z Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach Ponec, R. Torre, A. Lain, L. Bochicchio, R.C. Multicenter bonding Open-shell systems Population analysis This study reports an extension of our previously described method of nonlinear population analysis to the study of open-shell systems. The results clearly show that this procedure allows one to detect and to localize the presence of multicenter bonding in this type of system. A comparison between the results arising for doublet and triplet states of selected open-shell system from suitable analytical models with those obtained from the self-consistent field unrestricted Hartree-Fock (SCF UHF) calculated values is very satisfactory. In addition to detection of the eventual presence of multicenter bonding in open-shell systems, this approach provides us also with an insight into the nature of 3-center bonding in open-shell systems. © 2000 John Wiley & Sons, Inc. 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_00207608_v77_n4_p710_Ponec
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 bonding Open-shell systems Population analysis
spellingShingle	Multicenter bonding Open-shell systems Population analysis Ponec, R. Torre, A. Lain, L. Bochicchio, R.C. Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
topic_facet	Multicenter bonding Open-shell systems Population analysis
description	This study reports an extension of our previously described method of nonlinear population analysis to the study of open-shell systems. The results clearly show that this procedure allows one to detect and to localize the presence of multicenter bonding in this type of system. A comparison between the results arising for doublet and triplet states of selected open-shell system from suitable analytical models with those obtained from the self-consistent field unrestricted Hartree-Fock (SCF UHF) calculated values is very satisfactory. In addition to detection of the eventual presence of multicenter bonding in open-shell systems, this approach provides us also with an insight into the nature of 3-center bonding in open-shell systems. © 2000 John Wiley & Sons, Inc.
format	JOUR
author	Ponec, R. Torre, A. Lain, L. Bochicchio, R.C.
author_facet	Ponec, R. Torre, A. Lain, L. Bochicchio, R.C.
author_sort	Ponec, R.
title	Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
title_short	Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
title_full	Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
title_fullStr	Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
title_full_unstemmed	Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
title_sort	multicenter bonding in open-shell systems. a nonlinear population analysis approach
url	http://hdl.handle.net/20.500.12110/paper_00207608_v77_n4_p710_Ponec
work_keys_str_mv	AT ponecr multicenterbondinginopenshellsystemsanonlinearpopulationanalysisapproach AT torrea multicenterbondinginopenshellsystemsanonlinearpopulationanalysisapproach AT lainl multicenterbondinginopenshellsystemsanonlinearpopulationanalysisapproach AT bochicchiorc multicenterbondinginopenshellsystemsanonlinearpopulationanalysisapproach
_version_	1782026731559845888

Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach

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