Fully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO
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Data
2011-01-01
Autores
de Macedo, Luiz Guilherme M.
Oliveira, Cibele A.
Gomes, Jose S.
Alves, Claudio Nahum
Souza, Aguinaldo Robinson de [UNESP]
Pimentel, Andre S.
Gargano, Ricardo
Título da Revista
ISSN da Revista
Título de Volume
Editor
Amer Scientific Publishers
Resumo
The 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.
Descrição
Palavras-chave
Mercury, Atmospheric Chemistry, 4-Component Calculations, Rovibrational Spectroscopic Constants
Como citar
Journal of Computational and Theoretical Nanoscience. Valencia: Amer Scientific Publishers, v. 8, n. 1, p. 38-42, 2011.