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

Artigo

Fecha

2011-01-01

Registro en:

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

4167514050938821

http://repositorioslatinoamericanos.uchile.cl/handle/2250/3885280

Autor

Universidade Federal do Pará (UFPA)

Fed Univ Para

Universidade Estadual Paulista (Unesp)

Pontifícia Universidade Católica do Rio de Janeiro (PUC-Rio)

Universidade de Brasília (UnB)

Institución

Universidade Paulista Júlio de Mesquita Filho (Brasil)

Resumen

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.

Materias

Mercury

Atmospheric Chemistry

4-Component Calculations

Rovibrational Spectroscopic Constants

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