Аннотация:Rare gases and metals of group 12 (Zn, Cd and Hg) mixtures are of
high interest due to their prospective use in excimer lasers, adsorption and
catalytic processes. However, both theoretical and experimental results
for these systems are rarely presented.
We present the results of high-level electronic structure calculations of
the potential energy curves (PECs) for the ground state of van der Waals
molecules MeRg (Me = Zn, Cd, Hg; Rg = He, Ne, Ar, Kr, Xe). The
energies were calculated in a wide range of internuclear distance using the
coupled-cluster method with single, double and approximate triple excita-
tions CCSD(T), with the aug-cc-pVnZ (n = T, Q, 5) basis sets for both
atoms augmented by the bound functions centered on a middle of internu-
clear distance. The extrapolation to complete basis set was performed and
the full counterpoise correction technique was employed to remove basis
set superposition error.
The derived ab initio point-wise potentials have been approximated
by the closed form based on Chebyshev polynomial expansion, and then,
the resulting analytical PECs were used to estimate transport properties
of the Me-Rg pairs in the framework of classical and quantum statisti-
cal approaches. The present results are obtained in a wide temperature
range and compared systematically with available experimental data and
preceding calculations.
The work is supported by the Russian Foundation for Basic Research,
through the grants 11-08-00821-a and 12-08-31407-mol-a.