| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384729 | Chemical Physics Letters | 2011 | 7 Pages |
Abstract
⺠CCSD calculations on the compounds HgX+, HgX2, HgX3-, and HgX42- (X = Cl, Br, I, CN, and SCN) to determine their structures in the gas phase. ⺠Solvation calculations using CPCM model at the CCSD level on the optimized structures of these molecules to determine their stepwise standard Gibbs free energy of formation in aqueous medium (ÎGaqâ) starting from simple Hg2+ and Xâ ions. ⺠The computed ÎGaqâ values correlate linearly with experimental data.
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Authors
D. Majumdar, Szczepan Roszak, Jerzy Leszczynski,