Logo do repositório
 

The generator coordinate Hartree-Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface

dc.contributor.authorTreu, O.
dc.contributor.authorPinheiro, J. C.
dc.contributor.authorKondo, R. T.
dc.contributor.institutionFed Univ Para
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T15:24:27Z
dc.date.available2014-05-20T15:24:27Z
dc.date.issued2005-03-07
dc.description.abstractThe scheme named generator coordinate Hartree-Fock method (GCHF) is used to build (22s14p) and (33s22p16d9f) gaussian basis sets to S ((3)P) and Pt ((3)D) atoms, respectively. Theses basis sets are contracted to [13s10p] and [19s13p9d5f] through of Dunning's segmented contraction scheme and are enriched with d and g polarization functions, [13s10p1d] and [19s13p9d5flg]. Finally, the [19s13p9d5f1g] basis Set to Pt ((3)D) was supplemented with s and d diffuse functions, [20s13p10d5flg], and used in combination with [13s10p1d] to study the effects of adsorption of S ((3)D) atom on a pt ((3)D) atom belonged to infinite Pt (200) surface. Atom-atom overlap population, bond order, and infrared spectrum of [pt(_)S](2 -) were calculated properties and were carried out at Hartree-Fock-Roothaan level. The results indicate that the process of adsorption of S ((3)P) on pt ((3)D) in the infinite Pt (200) surface is mainly caused by a strong contribution of sigma between the 3p(z) orbital of S ((3)P) and the 6s orbital of pt ((3)D). (c) 2004 Elsevier B.V. All rights reserved.en
dc.description.affiliationFed Univ Para, Dept Quim, Ctr Ciências Exatas & Nat, Lab Quim Teor & Computac, BR-66075110 Belem, Para, Brazil
dc.description.affiliationUNESP, Inst Quim, BR-14801140 Araraquara, SP, Brazil
dc.description.affiliationUniv São Paulo, Seccao Suporte, Ctr Informat Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil
dc.description.affiliationUnespUNESP, Inst Quim, BR-14801140 Araraquara, SP, Brazil
dc.format.extent89-92
dc.identifierhttp://dx.doi.org/10.1016/j.theochem.2004.10.080
dc.identifier.citationJournal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 716, n. 1-3, p. 89-92, 2005.
dc.identifier.doi10.1016/j.theochem.2004.10.080
dc.identifier.issn0166-1280
dc.identifier.urihttp://hdl.handle.net/11449/35057
dc.identifier.wosWOS:000227966200012
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure: THEOCHEM
dc.rights.accessRightsAcesso restritopt
dc.sourceWeb of Science
dc.subjectGaussian basis setspt
dc.subjectcontracted basis setspt
dc.subjectGCHF methodpt
dc.subjectadsorption of sulfur on platinumpt
dc.subjectsurface processpt
dc.titleThe generator coordinate Hartree-Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surfaceen
dc.typeArtigopt
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
dspace.entity.typePublication
relation.isOrgUnitOfPublicationbc74a1ce-4c4c-4dad-8378-83962d76c4fd
relation.isOrgUnitOfPublication.latestForDiscoverybc74a1ce-4c4c-4dad-8378-83962d76c4fd
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt

Arquivos

Licença do pacote

Agora exibindo 1 - 1 de 1
Carregando...
Imagem de Miniatura
Nome:
license.txt
Tamanho:
1.71 KB
Formato:
Item-specific license agreed upon to submission
Descrição: