Local spin: A treatment beyond single determinant wave functions

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This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local s...

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Autores principales: Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
Formato: JOUR
Materias:
Population statistics
Quantum chemistry
Spin dynamics
Atomic orbitals
Electron systems
Electronic spins
Expectation values
Local spins
Multideterminantal
Numerical results
Open-shell systems
Particle models
Wave functions
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v470_n1-3_p136_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00092614_v470_n1-3_p136_Alcoba
record_format dspace
spelling todo:paper_00092614_v470_n1-3_p136_Alcoba2023-10-03T14:08:29Z Local spin: A treatment beyond single determinant wave functions Alcoba, D.R. Lain, L. Torre, A. Bochicchio, R.C. Population statistics Quantum chemistry Spin dynamics Atomic orbitals Electron systems Electronic spins Expectation values Local spins Multideterminantal Numerical results Open-shell systems Particle models Wave functions This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local spin results which are physically reasonable for closed and open shell systems. Numerical results of the electronic spin population analyses of selected systems in the Hilbert space of atomic orbitals, arising from both single determinant wave functions and multideterminantal ones are analyzed and compared. © 2009 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_v470_n1-3_p136_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 Population statistics
Quantum chemistry
Spin dynamics
Atomic orbitals
Electron systems
Electronic spins
Expectation values
Local spins
Multideterminantal
Numerical results
Open-shell systems
Particle models
Wave functions
spellingShingle Population statistics
Quantum chemistry
Spin dynamics
Atomic orbitals
Electron systems
Electronic spins
Expectation values
Local spins
Multideterminantal
Numerical results
Open-shell systems
Particle models
Wave functions
Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
Local spin: A treatment beyond single determinant wave functions
topic_facet Population statistics
Quantum chemistry
Spin dynamics
Atomic orbitals
Electron systems
Electronic spins
Expectation values
Local spins
Multideterminantal
Numerical results
Open-shell systems
Particle models
Wave functions
description This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local spin results which are physically reasonable for closed and open shell systems. Numerical results of the electronic spin population analyses of selected systems in the Hilbert space of atomic orbitals, arising from both single determinant wave functions and multideterminantal ones are analyzed and compared. © 2009 Elsevier B.V. All rights reserved.
format JOUR
author Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
author_facet Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
author_sort Alcoba, D.R.
title Local spin: A treatment beyond single determinant wave functions
title_short Local spin: A treatment beyond single determinant wave functions
title_full Local spin: A treatment beyond single determinant wave functions
title_fullStr Local spin: A treatment beyond single determinant wave functions
title_full_unstemmed Local spin: A treatment beyond single determinant wave functions
title_sort local spin: a treatment beyond single determinant wave functions
url http://hdl.handle.net/20.500.12110/paper_00092614_v470_n1-3_p136_Alcoba
work_keys_str_mv AT alcobadr localspinatreatmentbeyondsingledeterminantwavefunctions
AT lainl localspinatreatmentbeyondsingledeterminantwavefunctions
AT torrea localspinatreatmentbeyondsingledeterminantwavefunctions
AT bochicchiorc localspinatreatmentbeyondsingledeterminantwavefunctions
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