Fully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO
| Contribuinte(s) |
Universidade Estadual Paulista (UNESP) |
|---|---|
| Data(s) |
20/05/2014
20/05/2014
01/01/2011
|
| Resumo |
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Processo FAPESP: 06/54976-5 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. |
| Formato |
38-42 |
| Identificador |
http://dx.doi.org/10.1166/jctn.2011.1655 Journal of Computational and Theoretical Nanoscience. Valencia: Amer Scientific Publishers, v. 8, n. 1, p. 38-42, 2011. 1546-1955 http://hdl.handle.net/11449/8749 10.1166/jctn.2011.1655 WOS:000289698000007 |
| Idioma(s) |
eng |
| Publicador |
Amer Scientific Publishers |
| Relação |
Journal of Computational and Theoretical Nanoscience |
| Direitos |
closedAccess |
| Palavras-Chave | #Mercury #Atmospheric Chemistry #4-Component Calculations #Rovibrational Spectroscopic Constants |
| Tipo |
info:eu-repo/semantics/article |
