de Macedo, Luiz Guilherme M.Oliveira, Cibele A.Gomes, Jose S.Alves, Claudio NahumSouza, Aguinaldo Robinson de [UNESP]Pimentel, Andre S.Gargano, Ricardo2014-05-202014-05-202011-01-01Journal of Computational and Theoretical Nanoscience. Valencia: Amer Scientific Publishers, v. 8, n. 1, p. 38-42, 2011.1546-1955http://hdl.handle.net/11449/8749The 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.38-42engMercuryAtmospheric Chemistry4-Component CalculationsRovibrational Spectroscopic ConstantsArtigo10.1166/jctn.2011.1655WOS:000289698000007Acesso restrito4167514050938821