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

de Macedo, Luiz Guilherme M.; Oliveira, Cibele A.; Gomes, Jose S.; Alves, Claudio Nahum; Souza, Aguinaldo Robinson de; Pimentel, Andre S.; Gargano, Ricardo

Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/8749

Title:

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

Author(s):

Institution:

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)

ISSN:

1546-1955

Sponsorship:

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Sponsorship Process Number:

FAPESP: 06/54976-5
CNPq: 475556/2009-7

Abstract:

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.

Issue Date:

1-Jan-2011

Citation:

Journal of Computational and Theoretical Nanoscience. Valencia: Amer Scientific Publishers, v. 8, n. 1, p. 38-42, 2011.

Time Duration:

38-42

Publisher:

Amer Scientific Publishers

Keywords:

Mercury
Atmospheric Chemistry
4-Component Calculations
Rovibrational Spectroscopic Constants

Source:

http://dx.doi.org/10.1166/jctn.2011.1655

URI:

Access Rights:

Acesso restrito

Type:

outro

Source:

http://repositorio.unesp.br/handle/11449/8749

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