Author:
Fakhardji Wissam,El-Kader M.S.A.,Haskopoulos Anastasios,Maroulis George,Gustafsson Magnus
Abstract
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.
Subject
General Physics and Astronomy
Cited by
1 articles.
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