THEORETICAL STUDIES ON THE FORMATION OF MERCURY COMPLEXES IN SOLUTION AND THE DISSOLUTION AND REACTIONS OF CINNABAR
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dc.contributor.author | Tossell J.A. | |
dc.date.accessioned | 2021-01-13T07:46:22Z | |
dc.date.available | 2021-01-13T07:46:22Z | |
dc.date.issued | 1999 | |
dc.identifier | https://elibrary.ru/item.asp?id=18431463 | |
dc.identifier.citation | American Mineralogist, 1999, , 5, 877-883 | |
dc.identifier.issn | 0003-004X | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/22903 | |
dc.description.abstract | Expanding upon our previous studies of the properties of Au complexes, we present calculations for several Hg (super 2+) species in aqueous solution and for molecular models for cinnabar. Hydration effects are treated with a combination of "supermolecule" calculations containing several explicit water molecules and polarizable continuum calculations. We focus upon the following problems: (1) calculation of the stabilities of HgL 2 , L = F (super -) , Cl (super -) , OH (super -) , SH (super -) , and CN (super -) and HgCl n (super 2-) n n = 1-4; (2) development of a molecular model for cinnabar of the form Hg 3 S 2 (SH) 2 ; and (3) dissolution or adsorption reactions using this cinnabar model. The absolute and relative formation enthalpies of the HgL 2 species can be satisfactorily reproduced at the Hartree-Fock plus Moller-Plesset second order correlation correction level using relativistic effective core potential basis sets if the hydration of neutral HgL 2 is explicitly taken into account. Evaluating the energetics for the series of complexes HgCl n (super 2-) n is more difficult, because great accuracy is needed in the large hydration energies and some of the species are highly nonspherical. The Hg 3 S 2 (SH) 2 species shows an equilibrium structure very much like that in cinnabar. The relative energetics for dissolution of cinnabar by H 2 O, H 2 S, SH (super -) , and SH (super -) +elemental S are correctly reproduced using this model molecule. Calculations on Hg 3 S 2 ClI provide a model for understanding the adsorption of I (super -) ions on cinnabar surfaces in the presence of Cl (super -) . | |
dc.title | THEORETICAL STUDIES ON THE FORMATION OF MERCURY COMPLEXES IN SOLUTION AND THE DISSOLUTION AND REACTIONS OF CINNABAR | |
dc.type | Статья |
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