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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
de Macedo, Luiz Guilherme M. [1] ; Oliveira, Cibele A. [1] ; Gomes, Jose S. [1] ; Alves, Claudio Nahum [2] ; de Souza, Aguinaldo R. [3] ; Pimentel, Andre S. [4] ; Gargano, Ricardo [5]
Total Authors: 7
Affiliation:
[1] Fed Univ Para UFPA, Inst Ciencias Biol, Dept Biotecnol, BR-66075110 Belem, PA - Brazil
[2] Fed Univ Para, Inst Ciencias Exatas & Nat, Fac Quim, BR-66075110 Belem, PA - Brazil
[3] Univ Estadual Paulista UNESP, Dept Quim, Lab Simulacao Computac, BR-17033360 Bauru, SP - Brazil
[4] Pontificia Univ Catolica Rio de Janeiro PUC, Dept Quim, BR-22453900 Rio De Janeiro - Brazil
[5] Univ Brasilia UnB, Inst Fis, BR-70919970 Brasilia, DF - Brazil
Total Affiliations: 5
Document type: Journal article
Source: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE; v. 8, n. 1, p. 38-42, JAN 2011.
Web of Science Citations: 0
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. (AU)