Accurate Gaussian basis sets for the ground state of the CS molecule
Autor(a) principal: | |
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Data de Publicação: | 2005 |
Outros Autores: | , , |
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=S0103-97332005000600010 |
Resumo: | Sequences of increasing size atom centered basis sets of Gaussian-type functions for the ground state of the CS molecule are generated with the molecular improved generator coordinate Hartree-Fock (HF) method. At the HF level, total and orbital energies and electric dipole moment and, at the second-order Mphiller-Plesset (MP2) level, correlation and dissociation energies and electric dipole moment were calculated and compared with the results obtained with other Gaussian basis sets reported in the literature. Considering our largest basis set, the HF energy is in error by 56.2 µhartree and the second order correlation energy corresponds to ~ 80% of an estimate of the limiting value. At the MP2 level, the dipole moment and the dissociation energy computed with our largest basis set are in good agreement with the corresponding experimental values. The CS molecule is considered a prototype for systems containing atoms from different rows of the periodic table. |
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Brazilian Journal of Physics |
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Accurate Gaussian basis sets for the ground state of the CS moleculeSequences of increasing size atom centered basis sets of Gaussian-type functions for the ground state of the CS molecule are generated with the molecular improved generator coordinate Hartree-Fock (HF) method. At the HF level, total and orbital energies and electric dipole moment and, at the second-order Mphiller-Plesset (MP2) level, correlation and dissociation energies and electric dipole moment were calculated and compared with the results obtained with other Gaussian basis sets reported in the literature. Considering our largest basis set, the HF energy is in error by 56.2 µhartree and the second order correlation energy corresponds to ~ 80% of an estimate of the limiting value. At the MP2 level, the dipole moment and the dissociation energy computed with our largest basis set are in good agreement with the corresponding experimental values. The CS molecule is considered a prototype for systems containing atoms from different rows of the periodic table.Sociedade Brasileira de Física2005-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332005000600010Brazilian Journal of Physics v.35 n.4a 2005reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332005000600010info:eu-repo/semantics/openAccessBarreto,M. T.Muniz,E. P.Jorge,F. E.Centoducatte,R.eng2006-01-17T00:00:00Zoai:scielo:S0103-97332005000600010Revistahttp://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:2006-01-17T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false |
dc.title.none.fl_str_mv |
Accurate Gaussian basis sets for the ground state of the CS molecule |
title |
Accurate Gaussian basis sets for the ground state of the CS molecule |
spellingShingle |
Accurate Gaussian basis sets for the ground state of the CS molecule Barreto,M. T. |
title_short |
Accurate Gaussian basis sets for the ground state of the CS molecule |
title_full |
Accurate Gaussian basis sets for the ground state of the CS molecule |
title_fullStr |
Accurate Gaussian basis sets for the ground state of the CS molecule |
title_full_unstemmed |
Accurate Gaussian basis sets for the ground state of the CS molecule |
title_sort |
Accurate Gaussian basis sets for the ground state of the CS molecule |
author |
Barreto,M. T. |
author_facet |
Barreto,M. T. Muniz,E. P. Jorge,F. E. Centoducatte,R. |
author_role |
author |
author2 |
Muniz,E. P. Jorge,F. E. Centoducatte,R. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Barreto,M. T. Muniz,E. P. Jorge,F. E. Centoducatte,R. |
description |
Sequences of increasing size atom centered basis sets of Gaussian-type functions for the ground state of the CS molecule are generated with the molecular improved generator coordinate Hartree-Fock (HF) method. At the HF level, total and orbital energies and electric dipole moment and, at the second-order Mphiller-Plesset (MP2) level, correlation and dissociation energies and electric dipole moment were calculated and compared with the results obtained with other Gaussian basis sets reported in the literature. Considering our largest basis set, the HF energy is in error by 56.2 µhartree and the second order correlation energy corresponds to ~ 80% of an estimate of the limiting value. At the MP2 level, the dipole moment and the dissociation energy computed with our largest basis set are in good agreement with the corresponding experimental values. The CS molecule is considered a prototype for systems containing atoms from different rows of the periodic table. |
publishDate |
2005 |
dc.date.none.fl_str_mv |
2005-12-01 |
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=S0103-97332005000600010 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332005000600010 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-97332005000600010 |
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.35 n.4a 2005 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 |
_version_ |
1754734862284095488 |