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

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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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Autor principal:	Bochicchio, Roberto Carlos
Publicado:	2000
Materias:	Multicenter bonding Open-shell systems Population analysis
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v77_n4_p710_Ponec 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

id	paper:paper_00207608_v77_n4_p710_Ponec
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spelling	paper:paper_00207608_v77_n4_p710_Ponec2023-06-08T14:41:43Z Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach Bochicchio, Roberto Carlos 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. 2000 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v77_n4_p710_Ponec 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 Bochicchio, Roberto Carlos 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.
author	Bochicchio, Roberto Carlos
author_facet	Bochicchio, Roberto Carlos
author_sort	Bochicchio, Roberto Carlos
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
publishDate	2000
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v77_n4_p710_Ponec http://hdl.handle.net/20.500.12110/paper_00207608_v77_n4_p710_Ponec
work_keys_str_mv	AT bochicchiorobertocarlos multicenterbondinginopenshellsystemsanonlinearpopulationanalysisapproach
_version_	1768543165274390528

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

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