Ab Initio Simulation of Transport Properties in Rb–CH4 and Cs–CH4 Laser Media
- Authors: Terashkevich V.A.1, Meshkov V.V.1, Pazyuk E.A.1, Stolyarov A.V.1
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Affiliations:
- Department of Chemistry
- Issue: Vol 92, No 4 (2018)
- Pages: 756-759
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169971
- DOI: https://doi.org/10.1134/S0036024418040301
- ID: 169971
Cite item
Abstract
The pair interaction potentials of the weakly bound Rb–CH4 and Cs–CH4 systems, which are active media of alkali metal vapor lasers with broadband diode or excimer laser pumping, were calculated by the ab initio method. The electronic problem was solved by the coupled-cluster method in the CCSD(T) version including the basis set superposition error and extrapolation to an infinite basis set. The obtained pointwise ab initio potentials were approximated by the analytical functions based on the orthogonal Chebyshev polynomial expansion with correct asymptotic behavior at the dissociation limit and then used within the framework of the molecular kinetic theory of rarefied gases to evaluate the reduced collision integrals and mutual diffusion coefficients.
About the authors
V. A. Terashkevich
Department of Chemistry
Email: pazyuk@phys.chem.msu.ru
Russian Federation, Moscow
V. V. Meshkov
Department of Chemistry
Email: pazyuk@phys.chem.msu.ru
Russian Federation, Moscow
E. A. Pazyuk
Department of Chemistry
Author for correspondence.
Email: pazyuk@phys.chem.msu.ru
Russian Federation, Moscow
A. V. Stolyarov
Department of Chemistry
Email: pazyuk@phys.chem.msu.ru
Russian Federation, Moscow