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Non-empirical calculation on transport properties of group 12 elements (Zn, Cd, Hg) - rare gas systemsтезисы доклада
- Авторы: Meshkov V.V., Fokin L.R.
- Сборник: XXVIII International Conference on Interaction of Intense Energy Fluxes with Matter, March 1-6, 2013, Elbrus, Kabardino-Balkaria, Russia, Book of Abstracts
- Тезисы
- Год издания: 2013
- Первая страница: 125
- 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.
- Добавил в систему: Мешков Владимир Владимирович