Logotipo do repositório
 

Publicação:
Fully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO

Página do item simplificado
dc.contributor.authorde Macedo, Luiz Guilherme M.
dc.contributor.authorOliveira, Cibele A.
dc.contributor.authorGomes, Jose S.
dc.contributor.authorAlves, Claudio Nahum
dc.contributor.authorSouza, Aguinaldo Robinson de [UNESP]
dc.contributor.authorPimentel, Andre S.
dc.contributor.authorGargano, Ricardo
dc.contributor.institutionUniversidade Federal do Pará (UFPA)
dc.contributor.institutionFed Univ Para
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionPontifícia Universidade Católica do Rio de Janeiro (PUC-Rio)
dc.contributor.institutionUniversidade de Brasília (UnB)
dc.date.accessioned2014-05-20T13:26:55Z
dc.date.available2014-05-20T13:26:55Z
dc.date.issued2011-01-01
dc.description.abstractThe dissociation energy of HgO obtained through all electron 4-component DFT calculations shows good agreement with experimental data, opposing some high level calculations from literature. It suggests that the reaction Hg + BrO -> HgO + Br is feasible to take place under atmospheric conditions.en
dc.description.affiliationFed Univ Para UFPA, Inst Ciencias Biol, Dept Biotecnol, BR-66075110 Belem, PA, Brazil
dc.description.affiliationFed Univ Para, Inst Ciencias Exatas & Nat, Fac Quim, BR-66075110 Belem, PA, Brazil
dc.description.affiliationUniv Estadual Paulista UNESP, Dept Quim, Lab Simulacao Computac, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationPontificia Univ Catolica Rio de Janeiro PUC, Dept Quim, BR-22453900 Rio de Janeiro, Brazil
dc.description.affiliationUniversidade de Brasilia (UnB) UnB, Inst Fis, BR-70919970 Brasilia, DF, Brazil
dc.description.affiliationUnespUniv Estadual Paulista UNESP, Dept Quim, Lab Simulacao Computac, BR-17033360 Bauru, SP, Brazil
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipIdFAPESP: 06/54976-5
dc.description.sponsorshipIdCNPq: 475556/2009-7
dc.format.extent38-42
dc.identifierhttp://dx.doi.org/10.1166/jctn.2011.1655
dc.identifier.citationJournal of Computational and Theoretical Nanoscience. Valencia: Amer Scientific Publishers, v. 8, n. 1, p. 38-42, 2011.
dc.identifier.doi10.1166/jctn.2011.1655
dc.identifier.issn1546-1955
dc.identifier.lattes4167514050938821
dc.identifier.urihttp://hdl.handle.net/11449/8749
dc.identifier.wosWOS:000289698000007
dc.language.isoeng
dc.publisherAmer Scientific Publishers
dc.relation.ispartofJournal of Computational and Theoretical Nanoscience
dc.relation.ispartofsjr0,221
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectMercuryen
dc.subjectAtmospheric Chemistryen
dc.subject4-Component Calculationsen
dc.subjectRovibrational Spectroscopic Constantsen
dc.titleFully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgOen
dc.typeArtigo
dcterms.licensehttp://www.aspbs.com/ctn/CTN%20Copyright%20Transfer%20Form.pdf
dcterms.rightsHolderAmer Scientific Publishers
dspace.entity.typePublication
unesp.author.lattes4167514050938821[5]
unesp.author.orcid0000-0001-6576-4229[4]
unesp.author.orcid0000-0002-1301-0561[6]
unesp.author.orcid0000-0003-2373-267X[5]
unesp.campusUniversidade Estadual Paulista (UNESP), Faculdade de Ciências, Baurupt
unesp.departmentQuímica - FCpt

Arquivos

Licença do Pacote

Agora exibindo 1 - 2 de 2
Imagem de Miniatura
Nome:
license.txt
Tamanho:
1.71 KB
Formato:
Item-specific license agreed upon to submission
Descrição:
Imagem de Miniatura
Nome:
license.txt
Tamanho:
1.71 KB
Formato:
Item-specific license agreed upon to submission
Descrição:

Coleções

Bauru - FC - Faculdade de Ciências