2. |
- Strömberg, Dan, 1959, et al.
(author)
-
Non-relativistic and relativistic calculations on some Zn, Cd and Hg complexes
- 1989
-
In: Chemical Physics. - 0301-0104. ; 133:2, s. 207-219
-
Journal article (peer-reviewed)abstract
- A number of species containing Hg, Cd and Zn have been studied at the CI level using non-relativistic and relativistic techniques. Effective core potentials were used for Hg and Cd, while an all-electron description was used for Zn. Spectroscopic constants have been calculated for the positive hydride ions and the dichlorides of the three metals. The agreement with experiment was good in all cases. Calculations have also been carried out on Hg (OH)2, HgO and ZnO. The Hg (OH)2 molecule is predicted to be covalently bound by two σ bonds formed between a metal sp hybrid with small but significant 5d contribution and the OH. The binding energy of Hg(OH)2 is significant although smaller than the binding energy of HgCl2 by 20 kcal/mol. The near UV spectra of HgCl2 and Hg(OH)2 are calculated to be quite similar except for excitations involving the O---H bond. The calculated dissociation energies of HgO and ZnO are severely underestimated.
|
|