Back to Search
Start Over
Aqueous microsolvation of mercury halide species.
- Source :
-
The journal of physical chemistry. A [J Phys Chem A] 2007 Nov 08; Vol. 111 (44), pp. 11342-9. Date of Electronic Publication: 2007 Jun 27. - Publication Year :
- 2007
-
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.
Details
- Language :
- English
- ISSN :
- 1089-5639
- Volume :
- 111
- Issue :
- 44
- Database :
- MEDLINE
- Journal :
- The journal of physical chemistry. A
- Publication Type :
- Academic Journal
- Accession number :
- 17595065
- Full Text :
- https://doi.org/10.1021/jp072093d