Journal article
Aqueous Microsolvation of Mercury Halide Species
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.111(44), pp.11342-11349
11/08/2007
Handle:
https://hdl.handle.net/2376/112045
PMID: 17595065
Abstract
The effects of aqueous solvation on the thermochemistry of reactions between mercury and small halogen molecules has been investigated by the microsolvation approach using ab initio and density functional theory (DFT) calculations. The structures, vibrational frequencies, and binding energies of 1, 2, and 3 water molecules with mercury-halide (HgBr2, HgBrCl, HgCl2, HgBr, and HgCl) and related mercury and halogen species (Br2, BrCl, Cl2, Cl, Hg, and Br) have been computed with second order Møller−Plesset perturbation theory (MP2) and the B3LYP density functional method. Accurate incremental water binding energies have been obtained at the complete basis set (CBS) limit using sequences of correlation consistent basis sets, including higher order correlation effects estimated from coupled cluster calculations. The resulting energetics were used to calculate the influence of water molecules on the thermochemistry of a number of reactions between mercury and small halogen-containing molecules. In general, the presence of water favors the formation of oxidized mercury halide species.
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Details
- Title
- Aqueous Microsolvation of Mercury Halide Species
- Creators
- Benjamin C SheplerAshby D WrightNikolai B BalabanovKirk A Peterson
- Publication Details
- The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.111(44), pp.11342-11349
- Academic Unit
- Chemistry, Department of
- Publisher
- American Chemical Society
- Identifiers
- 99900547712101842
- Language
- English
- Resource Type
- Journal article