The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

A topological analysis of intracule and extracule densities and their Laplacians computed within the Hartree-Fock approximation is presented. The analysis of the density distributions reveals that among all possible electron-electron interactions in atoms and between atoms in molecules only very few...

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Detalles Bibliográficos
Autores: Fradera i Llinàs, Xavier, Duran i Portas, Miquel, Mestres i López, Jordi
Tipo de recurso: artículo
Fecha de publicación:1997
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/3244
Acceso en línea:http://hdl.handle.net/10256/3244
Access Level:acceso abierto
Palabra clave:Aproximació, Teoria de l'
Àtoms
Dinàmica molecular
Electrons
Enllaços químics
Funcional de densitat, Teoria del
Hartree-Fock, Teoria de
Hidrocarburs
Laplace, Transformacions de
Molècules
Approximation theory
Atoms
Chemical bonds
Density functionals
Hartree-Fock theory
Hydrocarbons
Laplace tranformations
Molecular dynamics
Molecules
Electrons -- Distribució
Electron distribution
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spelling The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in moleculesFradera i Llinàs, XavierDuran i Portas, MiquelMestres i López, JordiAproximació, Teoria de l'ÀtomsDinàmica molecularElectronsEnllaços químicsFuncional de densitat, Teoria delHartree-Fock, Teoria deHidrocarbursLaplace, Transformacions deMolèculesApproximation theoryAtomsChemical bondsDensity functionalsHartree-Fock theoryHydrocarbonsLaplace tranformationsMolecular dynamicsMoleculesElectrons -- DistribucióElectron distributionA topological analysis of intracule and extracule densities and their Laplacians computed within the Hartree-Fock approximation is presented. The analysis of the density distributions reveals that among all possible electron-electron interactions in atoms and between atoms in molecules only very few are located rigorously as local maxima. In contrast, they are clearly identified as local minima in the topology of Laplacian maps. The conceptually different interpretation of intracule and extracule maps is also discussed in detail. An application example to the C2H2, C2H4, and C2H6 series of molecules is presentedAmerican Institute of Physics1997info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10256/3244http://hdl.handle.net/10256/3244© Journal of Chemical Physics, 1997, vol. 107, núm. 9, p. 3576-3583Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.474697info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/eissn/1089-7690Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/32442026-05-29T05:05:01Z
dc.title.none.fl_str_mv The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
title The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
spellingShingle The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
Fradera i Llinàs, Xavier
Aproximació, Teoria de l'
Àtoms
Dinàmica molecular
Electrons
Enllaços químics
Funcional de densitat, Teoria del
Hartree-Fock, Teoria de
Hidrocarburs
Laplace, Transformacions de
Molècules
Approximation theory
Atoms
Chemical bonds
Density functionals
Hartree-Fock theory
Hydrocarbons
Laplace tranformations
Molecular dynamics
Molecules
Electrons -- Distribució
Electron distribution
title_short The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
title_full The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
title_fullStr The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
title_full_unstemmed The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
title_sort The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
dc.creator.none.fl_str_mv Fradera i Llinàs, Xavier
Duran i Portas, Miquel
Mestres i López, Jordi
author Fradera i Llinàs, Xavier
author_facet Fradera i Llinàs, Xavier
Duran i Portas, Miquel
Mestres i López, Jordi
author_role author
author2 Duran i Portas, Miquel
Mestres i López, Jordi
author2_role author
author
dc.subject.none.fl_str_mv Aproximació, Teoria de l'
Àtoms
Dinàmica molecular
Electrons
Enllaços químics
Funcional de densitat, Teoria del
Hartree-Fock, Teoria de
Hidrocarburs
Laplace, Transformacions de
Molècules
Approximation theory
Atoms
Chemical bonds
Density functionals
Hartree-Fock theory
Hydrocarbons
Laplace tranformations
Molecular dynamics
Molecules
Electrons -- Distribució
Electron distribution
topic Aproximació, Teoria de l'
Àtoms
Dinàmica molecular
Electrons
Enllaços químics
Funcional de densitat, Teoria del
Hartree-Fock, Teoria de
Hidrocarburs
Laplace, Transformacions de
Molècules
Approximation theory
Atoms
Chemical bonds
Density functionals
Hartree-Fock theory
Hydrocarbons
Laplace tranformations
Molecular dynamics
Molecules
Electrons -- Distribució
Electron distribution
description A topological analysis of intracule and extracule densities and their Laplacians computed within the Hartree-Fock approximation is presented. The analysis of the density distributions reveals that among all possible electron-electron interactions in atoms and between atoms in molecules only very few are located rigorously as local maxima. In contrast, they are clearly identified as local minima in the topology of Laplacian maps. The conceptually different interpretation of intracule and extracule maps is also discussed in detail. An application example to the C2H2, C2H4, and C2H6 series of molecules is presented
publishDate 1997
dc.date.none.fl_str_mv 1997
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/3244
http://hdl.handle.net/10256/3244
url http://hdl.handle.net/10256/3244
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.474697
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/eissn/1089-7690
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv © Journal of Chemical Physics, 1997, vol. 107, núm. 9, p. 3576-3583
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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