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

Mostrar todas las versiones(3)

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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
Formato: JOUR
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
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00219606_v123_n14_p_Alcoba
record_format dspace
spelling todo:paper_00219606_v123_n14_p_Alcoba2023-10-03T14:24:07Z A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules Alcoba, D.R. Lain, L. Torre, A. Bochicchio, R.C. Atomic domains Density matrix Electron system Spatial decomposition Atoms Chemical bonds Eigenvalues and eigenfunctions Electrons Matrix algebra Molecules Reliability Molecular dynamics 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_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)
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 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 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
url http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_Alcoba
work_keys_str_mv AT alcobadr astudyofthepartitioningofthefirstorderreduceddensitymatrixaccordingtothetheoryofatomsinmolecules
AT lainl astudyofthepartitioningofthefirstorderreduceddensitymatrixaccordingtothetheoryofatomsinmolecules
AT torrea astudyofthepartitioningofthefirstorderreduceddensitymatrixaccordingtothetheoryofatomsinmolecules
AT bochicchiorc astudyofthepartitioningofthefirstorderreduceddensitymatrixaccordingtothetheoryofatomsinmolecules
AT alcobadr studyofthepartitioningofthefirstorderreduceddensitymatrixaccordingtothetheoryofatomsinmolecules
AT lainl studyofthepartitioningofthefirstorderreduceddensitymatrixaccordingtothetheoryofatomsinmolecules
AT torrea studyofthepartitioningofthefirstorderreduceddensitymatrixaccordingtothetheoryofatomsinmolecules
AT bochicchiorc studyofthepartitioningofthefirstorderreduceddensitymatrixaccordingtothetheoryofatomsinmolecules
_version_ 1782028755499220992

Ejemplares similares