Accurate second Kerr virial coefficient of rare gases from the state-of-the-art ab initio potentials and (hyper)polarizabilities

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.

GRAPHICAL ABSTRACT

Keywords:

• Rare gas
• Kerr virial coefficient
• ab initio potential
• (hyper)polarizability
• statistical mechanics

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

Bo Song http://orcid.org/0000-0001-6392-4495

Additional information

Funding

This work was supported by the National Key R&D Program of China [grant number 2016YFE0204200] and the HPC Platform of Xi’an Jiaotong University.