Collect. Czech. Chem. Commun. 2007, 72, 363-378

On the Viscosity and Physical Origin of Stability of Weakly Bound Complexes CdZn, HgZn and HgCd

Michal Ilčin, Vladimír Lukeš, Viliam Laurinc* and Stanislav Biskupič

Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava, Slovak Republic


Supermolecular CCSD(T) ab initio calculations of potential energy curves for the electronic ground states of heteronuclear van der Waals complexes formed from the atoms of IIB group are presented. The physical origin of stability of the studied structures was analyzed by the symmetry-adapted perturbation theory. The magnitude of dispersion term increases with the increase of diatomic mass, but the relative importance of dispersion vs Hartree- Fock induction energies decreases in the order CdZn > HgZn > HgCd. Theoretical calculations of the temperature dependence of the shear viscosity for low-density binary mixtures are in good agreement with the temperature dependences of the shear viscosity obtained from empirical formula.

Keywords: Ab initio calculations; Potential energy curves; Van der Waals complexes; Shear viscosity; Zinc; Cadmium; Mercury; Quantum chemistry.

References: 46 live references.