Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant

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This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba, J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density...

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Autores principales: Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 2007
Materias:
Functions
Fuzzy rules
Correlated state functions
Energy decompositions
Molecular systems
Reduced density matrix
Space partitioning
Molecular physics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v127_n10_p_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paperaa:paper_00219606_v127_n10_p_Alcoba
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spelling paperaa:paper_00219606_v127_n10_p_Alcoba2023-06-12T16:43:16Z Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant J Chem Phys 2007;127(10) Alcoba, D.R. Torre, A. Lain, L. Bochicchio, R.C. Functions Fuzzy rules Correlated state functions Energy decompositions Molecular systems Reduced density matrix Space partitioning Molecular physics This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba, J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density cumulant arising from the second-order reduced density matrix at correlated level, whose contributions can be assigned to one-center or to two-center terms in the energy partitioning. Our treatments are applied within two physical space partitioning schemes: the Bader partitioning into atomic basins and the fuzzy atom procedure. The results obtained in selected molecules are analyzed and discussed in detail. © 2007 American Institute of Physics. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2007 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v127_n10_p_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language Inglés
orig_language_str_mv eng
topic Functions
Fuzzy rules
Correlated state functions
Energy decompositions
Molecular systems
Reduced density matrix
Space partitioning
Molecular physics
spellingShingle Functions
Fuzzy rules
Correlated state functions
Energy decompositions
Molecular systems
Reduced density matrix
Space partitioning
Molecular physics
Alcoba, D.R.
Torre, A.
Lain, L.
Bochicchio, R.C.
Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant
topic_facet Functions
Fuzzy rules
Correlated state functions
Energy decompositions
Molecular systems
Reduced density matrix
Space partitioning
Molecular physics
description This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba, J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density cumulant arising from the second-order reduced density matrix at correlated level, whose contributions can be assigned to one-center or to two-center terms in the energy partitioning. Our treatments are applied within two physical space partitioning schemes: the Bader partitioning into atomic basins and the fuzzy atom procedure. The results obtained in selected molecules are analyzed and discussed in detail. © 2007 American Institute of Physics.
format Artículo
Artículo
publishedVersion
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 Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant
title_short Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant
title_full Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant
title_fullStr Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant
title_full_unstemmed Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant
title_sort energy decompositions according to physical space partitioning schemes: treatments of the density cumulant
publishDate 2007
url http://hdl.handle.net/20.500.12110/paper_00219606_v127_n10_p_Alcoba
work_keys_str_mv AT alcobadr energydecompositionsaccordingtophysicalspacepartitioningschemestreatmentsofthedensitycumulant
AT torrea energydecompositionsaccordingtophysicalspacepartitioningschemestreatmentsofthedensitycumulant
AT lainl energydecompositionsaccordingtophysicalspacepartitioningschemestreatmentsofthedensitycumulant
AT bochicchiorc energydecompositionsaccordingtophysicalspacepartitioningschemestreatmentsofthedensitycumulant
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