A importância do método de Hartree no ensino de química quântica

Detalhes bibliográficos
Autor(a) principal: Monte,Silmar A. do
Data de Publicação: 2011
Outros Autores: Ventura,Elizete
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000300028
Resumo: Hartree's original ideas are described. Its connection with electrostatics can be explored in order to decrease the gap between teaching of Physics and Chemistry. As a consequence of its simplicity and connection with electrostatics, it is suggested that Hartree's method should be presented before the Hartree-Fock method. Besides, since the fundamental concepts of indistinguishibility of electrons along with the antissimetry of the wave function are missing in the Hartree's product, the method itself can be used to introduce these concepts. Despite the fact that these features are not included in the trial wavefunction, important qualitatively correct results can be obtained.
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spelling A importância do método de Hartree no ensino de química quânticaHartree's methodteaching quantum chemistryHartree's original ideas are described. Its connection with electrostatics can be explored in order to decrease the gap between teaching of Physics and Chemistry. As a consequence of its simplicity and connection with electrostatics, it is suggested that Hartree's method should be presented before the Hartree-Fock method. Besides, since the fundamental concepts of indistinguishibility of electrons along with the antissimetry of the wave function are missing in the Hartree's product, the method itself can be used to introduce these concepts. Despite the fact that these features are not included in the trial wavefunction, important qualitatively correct results can be obtained.Sociedade Brasileira de Química2011-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000300028Química Nova v.34 n.3 2011reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422011000300028info:eu-repo/semantics/openAccessMonte,Silmar A. doVentura,Elizetepor2011-04-12T00:00:00Zoai:scielo:S0100-40422011000300028Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2011-04-12T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv A importância do método de Hartree no ensino de química quântica
title A importância do método de Hartree no ensino de química quântica
spellingShingle A importância do método de Hartree no ensino de química quântica
Monte,Silmar A. do
Hartree's method
teaching quantum chemistry
title_short A importância do método de Hartree no ensino de química quântica
title_full A importância do método de Hartree no ensino de química quântica
title_fullStr A importância do método de Hartree no ensino de química quântica
title_full_unstemmed A importância do método de Hartree no ensino de química quântica
title_sort A importância do método de Hartree no ensino de química quântica
author Monte,Silmar A. do
author_facet Monte,Silmar A. do
Ventura,Elizete
author_role author
author2 Ventura,Elizete
author2_role author
dc.contributor.author.fl_str_mv Monte,Silmar A. do
Ventura,Elizete
dc.subject.por.fl_str_mv Hartree's method
teaching quantum chemistry
topic Hartree's method
teaching quantum chemistry
description Hartree's original ideas are described. Its connection with electrostatics can be explored in order to decrease the gap between teaching of Physics and Chemistry. As a consequence of its simplicity and connection with electrostatics, it is suggested that Hartree's method should be presented before the Hartree-Fock method. Besides, since the fundamental concepts of indistinguishibility of electrons along with the antissimetry of the wave function are missing in the Hartree's product, the method itself can be used to introduce these concepts. Despite the fact that these features are not included in the trial wavefunction, important qualitatively correct results can be obtained.
publishDate 2011
dc.date.none.fl_str_mv 2011-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000300028
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000300028
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40422011000300028
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.34 n.3 2011
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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