A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules

Autores
Alcoba, D.R.; Lain, L.; Torre, A.; Bochicchio, R.C.
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work describes a simple spatial decomposition of the first-order reduced density matrix corresponding to an N -electron system into first-order density matrices, each of them associated to an atomic domain defined in the theory of atoms in molecules. A study of the representability of the density matrices arisen from this decomposition is reported and analyzed. An appropriate treatment of the eigenvectors of the matrices defined over atomic domains or over unions of these domains allows one to describe satisfactorily molecular properties and chemical bondings within a determined molecule and among its fragments. Numerical determinations, performed in selected molecules, confirm the reliability of our proposal. © 2005 American Institute of Physics.
Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2005;123(14)
Materia
Atomic domains
Density matrix
Electron system
Spatial decomposition
Atoms
Chemical bonds
Eigenvalues and eigenfunctions
Electrons
Matrix algebra
Molecules
Reliability
Molecular dynamics
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v123_n14_p_Alcoba

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network_name_str Biblioteca Digital (UBA-FCEN)
spelling A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in moleculesAlcoba, D.R.Lain, L.Torre, A.Bochicchio, R.C.Atomic domainsDensity matrixElectron systemSpatial decompositionAtomsChemical bondsEigenvalues and eigenfunctionsElectronsMatrix algebraMoleculesReliabilityMolecular dynamicsThis work describes a simple spatial decomposition of the first-order reduced density matrix corresponding to an N -electron system into first-order density matrices, each of them associated to an atomic domain defined in the theory of atoms in molecules. A study of the representability of the density matrices arisen from this decomposition is reported and analyzed. An appropriate treatment of the eigenvectors of the matrices defined over atomic domains or over unions of these domains allows one to describe satisfactorily molecular properties and chemical bondings within a determined molecule and among its fragments. Numerical determinations, performed in selected molecules, confirm the reliability of our proposal. © 2005 American Institute of Physics.Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2005info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_AlcobaJ Chem Phys 2005;123(14)reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-09-29T13:42:55Zpaperaa:paper_00219606_v123_n14_p_AlcobaInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-09-29 13:42:56.206Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
title A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
spellingShingle A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
Alcoba, D.R.
Atomic domains
Density matrix
Electron system
Spatial decomposition
Atoms
Chemical bonds
Eigenvalues and eigenfunctions
Electrons
Matrix algebra
Molecules
Reliability
Molecular dynamics
title_short A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
title_full A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
title_fullStr A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
title_full_unstemmed A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
title_sort A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
dc.creator.none.fl_str_mv Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
author Alcoba, D.R.
author_facet Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
author_role author
author2 Lain, L.
Torre, A.
Bochicchio, R.C.
author2_role author
author
author
dc.subject.none.fl_str_mv Atomic domains
Density matrix
Electron system
Spatial decomposition
Atoms
Chemical bonds
Eigenvalues and eigenfunctions
Electrons
Matrix algebra
Molecules
Reliability
Molecular dynamics
topic Atomic domains
Density matrix
Electron system
Spatial decomposition
Atoms
Chemical bonds
Eigenvalues and eigenfunctions
Electrons
Matrix algebra
Molecules
Reliability
Molecular dynamics
dc.description.none.fl_txt_mv This work describes a simple spatial decomposition of the first-order reduced density matrix corresponding to an N -electron system into first-order density matrices, each of them associated to an atomic domain defined in the theory of atoms in molecules. A study of the representability of the density matrices arisen from this decomposition is reported and analyzed. An appropriate treatment of the eigenvectors of the matrices defined over atomic domains or over unions of these domains allows one to describe satisfactorily molecular properties and chemical bondings within a determined molecule and among its fragments. Numerical determinations, performed in selected molecules, confirm the reliability of our proposal. © 2005 American Institute of Physics.
Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description This work describes a simple spatial decomposition of the first-order reduced density matrix corresponding to an N -electron system into first-order density matrices, each of them associated to an atomic domain defined in the theory of atoms in molecules. A study of the representability of the density matrices arisen from this decomposition is reported and analyzed. An appropriate treatment of the eigenvectors of the matrices defined over atomic domains or over unions of these domains allows one to describe satisfactorily molecular properties and chemical bondings within a determined molecule and among its fragments. Numerical determinations, performed in selected molecules, confirm the reliability of our proposal. © 2005 American Institute of Physics.
publishDate 2005
dc.date.none.fl_str_mv 2005
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_Alcoba
url http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_Alcoba
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2005;123(14)
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
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score 13.070432