O MÉTODO DE HYLLERAAS PARA ÁTOMOS DE DOIS ELÉTRONS
Autor(a) principal: | |
---|---|
Data de Publicação: | 2017 |
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=S0100-40422017001001259 |
Resumo: | The quantum mechanics of two electrons atoms, as suggested by E. A. Hylleraas in the period between 1928-1930, is discussed in the present work. Hylleraas introduced explicit correlations in the wavefunction by treating the coordinates between the electrons as an independent variable of the problem, an approach that gives very precise energy values. Solution of the problem is given for one, two, three and six basis functions, as in the original work. The solution is also carried out with 140 basis functions, showing that the energy for two electron atoms can be calculated with seven significant figures. Numerical methods presented here are accessible to undergraduated level students. |
id |
SBQ-3_47d77dfc59dcb4dc51da08609bc81666 |
---|---|
oai_identifier_str |
oai:scielo:S0100-40422017001001259 |
network_acronym_str |
SBQ-3 |
network_name_str |
Química Nova (Online) |
repository_id_str |
|
spelling |
O MÉTODO DE HYLLERAAS PARA ÁTOMOS DE DOIS ELÉTRONSHylleraas methodtwo-electrons atomelectronic correlationThe quantum mechanics of two electrons atoms, as suggested by E. A. Hylleraas in the period between 1928-1930, is discussed in the present work. Hylleraas introduced explicit correlations in the wavefunction by treating the coordinates between the electrons as an independent variable of the problem, an approach that gives very precise energy values. Solution of the problem is given for one, two, three and six basis functions, as in the original work. The solution is also carried out with 140 basis functions, showing that the energy for two electron atoms can be calculated with seven significant figures. Numerical methods presented here are accessible to undergraduated level students.Sociedade Brasileira de Química2017-10-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017001001259Química Nova v.40 n.10 2017reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170125info:eu-repo/semantics/openAccessCarvalho,Felipe S.Braga,João P.por2017-12-22T00:00:00Zoai:scielo:S0100-40422017001001259Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2017-12-22T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
O MÉTODO DE HYLLERAAS PARA ÁTOMOS DE DOIS ELÉTRONS |
title |
O MÉTODO DE HYLLERAAS PARA ÁTOMOS DE DOIS ELÉTRONS |
spellingShingle |
O MÉTODO DE HYLLERAAS PARA ÁTOMOS DE DOIS ELÉTRONS Carvalho,Felipe S. Hylleraas method two-electrons atom electronic correlation |
title_short |
O MÉTODO DE HYLLERAAS PARA ÁTOMOS DE DOIS ELÉTRONS |
title_full |
O MÉTODO DE HYLLERAAS PARA ÁTOMOS DE DOIS ELÉTRONS |
title_fullStr |
O MÉTODO DE HYLLERAAS PARA ÁTOMOS DE DOIS ELÉTRONS |
title_full_unstemmed |
O MÉTODO DE HYLLERAAS PARA ÁTOMOS DE DOIS ELÉTRONS |
title_sort |
O MÉTODO DE HYLLERAAS PARA ÁTOMOS DE DOIS ELÉTRONS |
author |
Carvalho,Felipe S. |
author_facet |
Carvalho,Felipe S. Braga,João P. |
author_role |
author |
author2 |
Braga,João P. |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Carvalho,Felipe S. Braga,João P. |
dc.subject.por.fl_str_mv |
Hylleraas method two-electrons atom electronic correlation |
topic |
Hylleraas method two-electrons atom electronic correlation |
description |
The quantum mechanics of two electrons atoms, as suggested by E. A. Hylleraas in the period between 1928-1930, is discussed in the present work. Hylleraas introduced explicit correlations in the wavefunction by treating the coordinates between the electrons as an independent variable of the problem, an approach that gives very precise energy values. Solution of the problem is given for one, two, three and six basis functions, as in the original work. The solution is also carried out with 140 basis functions, showing that the energy for two electron atoms can be calculated with seven significant figures. Numerical methods presented here are accessible to undergraduated level students. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-10-01 |
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=S0100-40422017001001259 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017001001259 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
10.21577/0100-4042.20170125 |
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.40 n.10 2017 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_ |
1750318118762184704 |