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Accurate second Kerr virial coefficient of rare gases from the state-of-the-art ab initio potentials and (hyper)polarizabilities
Authors:Min Yang
Affiliation:Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an, China
Abstract:The second Kerr virial coefficient of rare gases is studied in this work using the best ab initio potentials and (hyper)polarizabilities in the literature. The second Kerr virial coefficient of helium-4, helium-3, neon, argon, and krypton and its polarizability component of xenon are computed by the semi-classical method together with the Padé approximant over a wide temperature range. In addition, the uncertainty of second Kerr virial coefficient is estimated from the uncertainties of the ab initio interaction-induced properties. The experimental and theoretical data in the literature is compared with our calculated values to examine the quality of this work. It is shown that our computed values in the supplementary materials are as accurate as the literature data at medium and high temperatures and are more reliable at low temperatures.
Keywords:Rare gas  Kerr virial coefficient  ab initio potential  (hyper)polarizability  statistical mechanics
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