Characterization of the structure and dynamics of an aqueous Hg 2+ solution by an ab initio molecular dynamics study
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Author list: Vchirawongkwin V., Kritayakornupong C., Tongraar A.
Publisher: Elsevier
Publication year: 2011
Journal: Journal of Molecular Liquids (0167-7322)
Volume number: 163
Issue number: 3
Start page: 147
End page: 152
Number of pages: 6
ISSN: 0167-7322
eISSN: 1873-3166
Languages: English-Great Britain (EN-GB)
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Abstract
Quantum mechanical charge field (QMCF) MD simulation has been performed to investigate the structure and dynamics of Hg2+ hydrate. The first-shell hexacoordinated [Hg(H2O)6]2+ complex with an average Hg2+-O distance of 2.40 Å is dominantly found, which corresponds to the neutron diffraction and extended X-ray absorption fine structure (EXAFS) experiments. Other species, in particular the 7-fold coordinated complexes, can be formed transiently, according to the water exchange processes with an associative interchange (Ia) mechanism. The second hydration shell exhibits a Hg2+-O distance of 4.6 Å with a coordination number of ∼ 14. The mean residence times (MRTs) of first- and second-shell waters clearly indicate a strong "structure- forming" ability of Hg2+ in aqueous solution. © 2011 Elsevier B.V. All Rights Reserved.
Keywords
Dissociative interchange, MD, Structure-making
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