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
- Institución
- Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
- OAI Identificador
- paperaa:paper_00219606_v123_n14_p_Alcoba
Ver los metadatos del registro completo
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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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1844618735117139968 |
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13.070432 |