A importância do método de Hartree no ensino de química quântica
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 presente...
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Sociedade Brasileira de Química
2011-01-01
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doaj-6c451116c9624d1791af8ba37bce92082020-11-24T23:26:42ZengSociedade Brasileira de QuímicaQuímica Nova1678-70642011-01-0134352753410.1590/S0100-40422011000300028S0100-40422011000300028A importância do método de Hartree no ensino de química quânticaSilmar A. do Monte0Elizete Ventura1Universidade Federal da ParaíbaUniversidade Federal da ParaíbaHartree'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.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000300028&lng=en&tlng=enHartree's methodteaching quantum chemistry |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Silmar A. do Monte Elizete Ventura |
spellingShingle |
Silmar A. do Monte Elizete Ventura A importância do método de Hartree no ensino de química quântica Química Nova Hartree's method teaching quantum chemistry |
author_facet |
Silmar A. do Monte Elizete Ventura |
author_sort |
Silmar A. do Monte |
title |
A importância do método de Hartree no ensino de química quântica |
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 |
importância do método de hartree no ensino de química quântica |
publisher |
Sociedade Brasileira de Química |
series |
Química Nova |
issn |
1678-7064 |
publishDate |
2011-01-01 |
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. |
topic |
Hartree's method teaching quantum chemistry |
url |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000300028&lng=en&tlng=en |
work_keys_str_mv |
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