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

dc.contributorUniversidade Federal do Pará (UFPA)
dc.contributorFed Univ Para
dc.contributorUniversidade Estadual Paulista (Unesp)
dc.contributorPontifícia Universidade Católica do Rio de Janeiro (PUC-Rio)
dc.contributorUniversidade de Brasília (UnB)
dc.date.accessioned2014-05-20T13:26:55Z
dc.date.available2014-05-20T13:26:55Z
dc.date.created2014-05-20T13:26:55Z
dc.date.issued2011-01-01
dc.identifierJournal of Computational and Theoretical Nanoscience. Valencia: Amer Scientific Publishers, v. 8, n. 1, p. 38-42, 2011.
dc.identifier1546-1955
dc.identifierhttp://hdl.handle.net/11449/8749
dc.identifier10.1166/jctn.2011.1655
dc.identifierWOS:000289698000007
dc.identifier4167514050938821
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.
dc.languageeng
dc.publisherAmer Scientific Publishers
dc.relationJournal of Computational and Theoretical Nanoscience
dc.relation0,221
dc.rightsAcesso restrito
dc.sourceWeb of Science
dc.subjectMercury
dc.subjectAtmospheric Chemistry
dc.subject4-Component Calculations
dc.subjectRovibrational Spectroscopic Constants
dc.titleFully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO
dc.typeArtículos de revistas


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