Contribution from dimers to the collision-induced absorption spectra in an Ar–Kr gas mixture

Document identifier: oai:DiVA.org:ltu-76697
Access full text here:10.1088/1742-6596/1289/1/012021
Keyword: Natural Sciences, Physical Sciences, Other Physics Topics, Naturvetenskap, Fysik, Annan fysik, Applied Physics, Tillämpad fysik
Publication year: 2019
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Abstract:

We have developed an empirical Barker, Fisher and Watts (BFW) interatomic potential for the Ar–Kr pair along with a dipole moment computed from first principles using Møller–Plesset perturbation theory to second order (MP2). Using these results, we performed molecular dynamics calculations to compute the Ar–Kr collision induced absorption (CIA) spectrum at different temperatures. By comparing them to other calculations using a two body interaction treated with quantum mechanics, we have shown that the difference is due to the dimer's contribution which grows in importance as the temperature is lowered.

Authors

Wissam Fakhardji

Luleå tekniska universitet; Materialvetenskap
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M.S.A. El-Kader

Department of Engineering Mathematics and Physics, Faculty of Engineering, Cairo University, Giza 12211, Egypt. Department of Physics, Faculty of Sciences and Humanity Studies, Huraimla, Shaqra University, Shaqra, Saudi Arabia
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Anastasios Haskopoulos

Department of Chemistry, University of Patras, Patras GR-26500, Greece
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George Maroulis

Department of Chemistry, University of Patras, Patras GR-26500, Greece
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Magnus Gustafsson

Luleå tekniska universitet; Materialvetenskap
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