A importância do método de Hartree no ensino de química quântica
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | |
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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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 |
_version_ |
1750318111895060480 |