Gaussian Basis Sets for the Calculation of Some States of the Lanthanides

Detalhes bibliográficos
Autor(a) principal: Librelon,P.R.
Data de Publicação: 2001
Outros Autores: Jorge,F.E.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Journal of Physics
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332001000200027
Resumo: Highly accurate adapted Gaussian basis sets are used to study the ground and some excited states for the neutral atoms and also some corresponding 6s and 4f ionized states from Cs through Lu. Our total energies are compared with those calculated with a numerical Hartree-Fock method. The mean error of our energy results is equal to 0.74 mhartree. Our calculations reproduce the experimental trend to increase or to decrease the 6s and 4f ionization potentials with increasing atomic number, although they are respectively smaller and larger than the experimental values.
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spelling Gaussian Basis Sets for the Calculation of Some States of the LanthanidesHighly accurate adapted Gaussian basis sets are used to study the ground and some excited states for the neutral atoms and also some corresponding 6s and 4f ionized states from Cs through Lu. Our total energies are compared with those calculated with a numerical Hartree-Fock method. The mean error of our energy results is equal to 0.74 mhartree. Our calculations reproduce the experimental trend to increase or to decrease the 6s and 4f ionization potentials with increasing atomic number, although they are respectively smaller and larger than the experimental values.Sociedade Brasileira de Física2001-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332001000200027Brazilian Journal of Physics v.31 n.2 2001reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332001000200027info:eu-repo/semantics/openAccessLibrelon,P.R.Jorge,F.E.eng2002-03-05T00:00:00Zoai:scielo:S0103-97332001000200027Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2002-03-05T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false
dc.title.none.fl_str_mv Gaussian Basis Sets for the Calculation of Some States of the Lanthanides
title Gaussian Basis Sets for the Calculation of Some States of the Lanthanides
spellingShingle Gaussian Basis Sets for the Calculation of Some States of the Lanthanides
Librelon,P.R.
title_short Gaussian Basis Sets for the Calculation of Some States of the Lanthanides
title_full Gaussian Basis Sets for the Calculation of Some States of the Lanthanides
title_fullStr Gaussian Basis Sets for the Calculation of Some States of the Lanthanides
title_full_unstemmed Gaussian Basis Sets for the Calculation of Some States of the Lanthanides
title_sort Gaussian Basis Sets for the Calculation of Some States of the Lanthanides
author Librelon,P.R.
author_facet Librelon,P.R.
Jorge,F.E.
author_role author
author2 Jorge,F.E.
author2_role author
dc.contributor.author.fl_str_mv Librelon,P.R.
Jorge,F.E.
description Highly accurate adapted Gaussian basis sets are used to study the ground and some excited states for the neutral atoms and also some corresponding 6s and 4f ionized states from Cs through Lu. Our total energies are compared with those calculated with a numerical Hartree-Fock method. The mean error of our energy results is equal to 0.74 mhartree. Our calculations reproduce the experimental trend to increase or to decrease the 6s and 4f ionization potentials with increasing atomic number, although they are respectively smaller and larger than the experimental values.
publishDate 2001
dc.date.none.fl_str_mv 2001-06-01
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=S0103-97332001000200027
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332001000200027
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-97332001000200027
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 Física
publisher.none.fl_str_mv Sociedade Brasileira de Física
dc.source.none.fl_str_mv Brazilian Journal of Physics v.31 n.2 2001
reponame:Brazilian Journal of Physics
instname:Sociedade Brasileira de Física (SBF)
instacron:SBF
instname_str Sociedade Brasileira de Física (SBF)
instacron_str SBF
institution SBF
reponame_str Brazilian Journal of Physics
collection Brazilian Journal of Physics
repository.name.fl_str_mv Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)
repository.mail.fl_str_mv sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br
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