A decomposition of the number of effectively unpaired electrons and its physical meaning

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We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one acco...

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Detalles Bibliográficos
Autor principal:	Bochicchio, Roberto Carlos
Publicado:	2009
Materias:	Correlated wave functions Electron pair Electron systems Multideterminantal Physical meanings Two-component Unpaired electrons Electrons
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v476_n1-3_p101_Lain http://hdl.handle.net/20.500.12110/paper_00092614_v476_n1-3_p101_Lain
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00092614_v476_n1-3_p101_Lain
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spelling	paper:paper_00092614_v476_n1-3_p101_Lain2025-07-30T17:16:49Z A decomposition of the number of effectively unpaired electrons and its physical meaning Bochicchio, Roberto Carlos Correlated wave functions Electron pair Electron systems Multideterminantal Physical meanings Two-component Unpaired electrons Electrons We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one accounts for the partial split of electron pairs that appears when multideterminantal correlated wave functions are used. © 2009 Elsevier B.V. All rights reserved. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2009 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v476_n1-3_p101_Lain http://hdl.handle.net/20.500.12110/paper_00092614_v476_n1-3_p101_Lain
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Correlated wave functions Electron pair Electron systems Multideterminantal Physical meanings Two-component Unpaired electrons Electrons
spellingShingle	Correlated wave functions Electron pair Electron systems Multideterminantal Physical meanings Two-component Unpaired electrons Electrons Bochicchio, Roberto Carlos A decomposition of the number of effectively unpaired electrons and its physical meaning
topic_facet	Correlated wave functions Electron pair Electron systems Multideterminantal Physical meanings Two-component Unpaired electrons Electrons
description	We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one accounts for the partial split of electron pairs that appears when multideterminantal correlated wave functions are used. © 2009 Elsevier B.V. All rights reserved.
author	Bochicchio, Roberto Carlos
author_facet	Bochicchio, Roberto Carlos
author_sort	Bochicchio, Roberto Carlos
title	A decomposition of the number of effectively unpaired electrons and its physical meaning
title_short	A decomposition of the number of effectively unpaired electrons and its physical meaning
title_full	A decomposition of the number of effectively unpaired electrons and its physical meaning
title_fullStr	A decomposition of the number of effectively unpaired electrons and its physical meaning
title_full_unstemmed	A decomposition of the number of effectively unpaired electrons and its physical meaning
title_sort	decomposition of the number of effectively unpaired electrons and its physical meaning
publishDate	2009
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v476_n1-3_p101_Lain http://hdl.handle.net/20.500.12110/paper_00092614_v476_n1-3_p101_Lain
work_keys_str_mv	AT bochicchiorobertocarlos adecompositionofthenumberofeffectivelyunpairedelectronsanditsphysicalmeaning AT bochicchiorobertocarlos decompositionofthenumberofeffectivelyunpairedelectronsanditsphysicalmeaning
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A decomposition of the number of effectively unpaired electrons and its physical meaning

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