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

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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 densi...

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Autores principales: Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
Formato: Artículo publishedVersion
Publicado: 2005
Materias:
Atomic domains
Density matrix
Electron system
Spatial decomposition
Atoms
Chemical bonds
Eigenvalues and eigenfunctions
Electrons
Matrix algebra
Molecules
Reliability
Molecular dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_Alcoba
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v123_n14_p_Alcoba_oai
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Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires
id I28-R145-paper_00219606_v123_n14_p_Alcoba_oai
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spelling I28-R145-paper_00219606_v123_n14_p_Alcoba_oai2024-08-16 Alcoba, D.R. Lain, L. Torre, A. Bochicchio, R.C. 2005 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_Alcoba info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2005;123(14) Atomic domains Density matrix Electron system Spatial decomposition Atoms Chemical bonds Eigenvalues and eigenfunctions Electrons Matrix algebra Molecules Reliability Molecular dynamics A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v123_n14_p_Alcoba_oai
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-145
collection Repositorio Digital de la Universidad de Buenos Aires (UBA)
topic Atomic domains
Density matrix
Electron system
Spatial decomposition
Atoms
Chemical bonds
Eigenvalues and eigenfunctions
Electrons
Matrix algebra
Molecules
Reliability
Molecular dynamics
spellingShingle Atomic domains
Density matrix
Electron system
Spatial decomposition
Atoms
Chemical bonds
Eigenvalues and eigenfunctions
Electrons
Matrix algebra
Molecules
Reliability
Molecular dynamics
Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
topic_facet Atomic domains
Density matrix
Electron system
Spatial decomposition
Atoms
Chemical bonds
Eigenvalues and eigenfunctions
Electrons
Matrix algebra
Molecules
Reliability
Molecular dynamics
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.
format Artículo
Artículo
publishedVersion
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 A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
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 study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules
publishDate 2005
url http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_Alcoba
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v123_n14_p_Alcoba_oai
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