Publication: Fully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO
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Date
Advisor
Coadvisor
Graduate program
Undergraduate course
Journal Title
Journal ISSN
Volume Title
Publisher
Amer Scientific Publishers
Type
Article
Access right
Acesso restrito
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.
Description
Keywords
Mercury, Atmospheric Chemistry, 4-Component Calculations, Rovibrational Spectroscopic Constants
Language
English
Citation
Journal of Computational and Theoretical Nanoscience. Valencia: Amer Scientific Publishers, v. 8, n. 1, p. 38-42, 2011.
