Descriptions of local spins in the three-dimensional physical space

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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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Autor principal: Bochicchio, Roberto Carlos
Publicado: 2011
Materias:
Electron systems
Expectation values
Fuzzy atoms
Hartree-fock
Local spin
Open-shell systems
Reliability theory
Three dimensional
Density functional theory
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v504_n4-6_p236_Alcoba
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 paper:paper_00092614_v504_n4-6_p236_Alcoba
record_format dspace
spelling paper:paper_00092614_v504_n4-6_p236_Alcoba2023-06-08T14:33:53Z Descriptions of local spins in the three-dimensional physical space Bochicchio, Roberto Carlos 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. 2011 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v504_n4-6_p236_Alcoba 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
Bochicchio, Roberto Carlos
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.
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
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
publishDate 2011
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v504_n4-6_p236_Alcoba
http://hdl.handle.net/20.500.12110/paper_00092614_v504_n4-6_p236_Alcoba
work_keys_str_mv AT bochicchiorobertocarlos descriptionsoflocalspinsinthethreedimensionalphysicalspace
_version_ 1768542720092012544

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