Please use this identifier to cite or link to this item: http://repositorio.ufes.br/handle/10/614
Full metadata record
DC FieldValueLanguage
dc.date.accessioned2011-03-15T12:39:13Z-
dc.date.available2011-03-15T12:39:13Z-
dc.identifier.citationCASTRO, Eustáquio V. R. de; JORGE, Francisco E. Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method. An. Acad. Bras. Ciênc., Rio de Janeiro, v. 73, n. 4, p. 511-517, dez. 2001. Disponível em: <http://www.scielo.br/pdf/aabc/v73n4/v73n4a04.pdf>. Acesso em: 15 mar. 2011.por
dc.identifier.issn0001-3765-
dc.identifier.urihttp://repositorio.ufes.br/handle/10/614-
dc.rightsopen accessen
dc.titleAdapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock methodpor
dc.typearticleen
dc.identifier.doi10.1590/S0001-37652001000400004-
dcterms.abstractUtiliza-se o método coordenada geradora Hartree-Fock para gerar bases Gaussianas adaptadas para os átomos de Li (Z=3) até Xe (Z=54). Neste método, integram-se as equações de Griffin-Hill-Wheeler-Hartree-Fock através da técnica de discretização integral. Comparam-se as funções de ondas geradas neste trabalho com as funções de ondas Roothaan-Hartree-Fock de Clementi e Roetti (1974) e com outros conjuntos de bases relatados na literatura. Para os átomos estudados aqui, os erros em nossas energias totais relativos aos limites numéricos Hartree-Fock são sempre menores que 7,426 milihartree.por
dcterms.abstractABSTRACT The generator coordinate Hartree-Fock method is used to generate adapted Gaussian basis sets for the atoms from Li (Z=3) through Xe (Z=54). In this method the Griffin-Hill-Wheeler-Hartree-Fock equations are integrated through the integral discretization technique. The wave functions generated in this work are compared with the widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti (1974), and with other basis sets reported in the literature. For all atoms studied, the errors in our total energy values relatively to the numerical Hartree-Fock limits are always less than 7.426 mhartree.eng
dcterms.creatorCastro, Eustáquio Vinicius Ribeiro de-
dcterms.creatorJorge, Francisco Elias-
dcterms.issued2001-12-
dcterms.languageengen
dcterms.subjectConjuntos de bases gaussianas (Mecânica quântica)por
dcterms.subjectMétodo coordenada geradora Hartree-Fockpor
dcterms.subjectEnergias totais atômicaspor
dcterms.subjectGaussian basis sets (Quantum mechanics)n
dcterms.subjectGenerator coordinate Hartree-Fock methodeng
dcterms.subjectAtomic total energy valueseng
Appears in Collections:DFIS - Artigos publicados em periódicos
DQUI - Artigos publicados em periódicos

Files in This Item:
File Description SizeFormat 
v73n4a04.pdf44.62 kBAdobe PDFView/Open


This item is licensed under a Creative Commons License Creative Commons