Descriptions of local spins in the three-dimensional physical space

This report describes the partitioning of the expectation value of the spin-squared operator <S2> corresponding to an N-electron system in the three-dimensional physical space, according to the Bader and fuzzy atom approaches. Numerical determinations performed in selected open-shell systems a...

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Autores principales: Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C.
Formato: JOUR
Materias:
Electron systems
Expectation values
Fuzzy atoms
Hartree-fock
Local spin
Open-shell systems
Reliability theory
Three dimensional
Density functional theory
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v504_n4-6_p236_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00092614_v504_n4-6_p236_Alcoba
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spelling todo:paper_00092614_v504_n4-6_p236_Alcoba2023-10-03T14:08:30Z Descriptions of local spins in the three-dimensional physical space Alcoba, D.R. Torre, A. Lain, L. Bochicchio, R.C. Electron systems Expectation values Fuzzy atoms Hartree-fock Local spin Open-shell systems Reliability theory Three dimensional Density functional theory This report describes the partitioning of the expectation value of the spin-squared operator <S2> corresponding to an N-electron system in the three-dimensional physical space, according to the Bader and fuzzy atom approaches. Numerical determinations performed in selected open-shell systems at Hartree-Fock and density functional theory levels confirm the reliability of the local spins obtained. A comparison between these results and their counterpart ones arising from the partitioning in the Hilbert space is analyzed in detail. © 2011 Elsevier B.V. All rights reserved. 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_00092614_v504_n4-6_p236_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Electron systems
Expectation values
Fuzzy atoms
Hartree-fock
Local spin
Open-shell systems
Reliability theory
Three dimensional
Density functional theory
spellingShingle Electron systems
Expectation values
Fuzzy atoms
Hartree-fock
Local spin
Open-shell systems
Reliability theory
Three dimensional
Density functional theory
Alcoba, D.R.
Torre, A.
Lain, L.
Bochicchio, R.C.
Descriptions of local spins in the three-dimensional physical space
topic_facet Electron systems
Expectation values
Fuzzy atoms
Hartree-fock
Local spin
Open-shell systems
Reliability theory
Three dimensional
Density functional theory
description This report describes the partitioning of the expectation value of the spin-squared operator <S2> corresponding to an N-electron system in the three-dimensional physical space, according to the Bader and fuzzy atom approaches. Numerical determinations performed in selected open-shell systems at Hartree-Fock and density functional theory levels confirm the reliability of the local spins obtained. A comparison between these results and their counterpart ones arising from the partitioning in the Hilbert space is analyzed in detail. © 2011 Elsevier B.V. All rights reserved.
format JOUR
author Alcoba, D.R.
Torre, A.
Lain, L.
Bochicchio, R.C.
author_facet Alcoba, D.R.
Torre, A.
Lain, L.
Bochicchio, R.C.
author_sort Alcoba, D.R.
title Descriptions of local spins in the three-dimensional physical space
title_short Descriptions of local spins in the three-dimensional physical space
title_full Descriptions of local spins in the three-dimensional physical space
title_fullStr Descriptions of local spins in the three-dimensional physical space
title_full_unstemmed Descriptions of local spins in the three-dimensional physical space
title_sort descriptions of local spins in the three-dimensional physical space
url http://hdl.handle.net/20.500.12110/paper_00092614_v504_n4-6_p236_Alcoba
work_keys_str_mv AT alcobadr descriptionsoflocalspinsinthethreedimensionalphysicalspace
AT torrea descriptionsoflocalspinsinthethreedimensionalphysicalspace
AT lainl descriptionsoflocalspinsinthethreedimensionalphysicalspace
AT bochicchiorc descriptionsoflocalspinsinthethreedimensionalphysicalspace
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