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Path-integral calculation of the third dielectric virial coefficient of noble gases

Published

Author(s)

Giovanni Garberoglio, Allan H. Harvey, Bogumil Jeziorski

Abstract

We present a rigorous framework for fully quantum calculation of the third dielectric virial coefficient C_eps(T) of noble gases, including exchange effects. The quantum efects are taken into account with the path-integral Monte Carlo method. Calculations employing state-of-the-art pair and three-body potentials and pair polarizabilities yield results generally consistent with the few scattered experimental data available for helium, neon, and argon, but rigorous calculations with well-described uncertainties will require the development of surfaces for the three-body nonadditive polarizability and the three-body dipole moment. The framework developed here will enable new approaches to primary temperature and pressure metrology based on fi rst-principles calculations of gas properties.
Citation
The Journal of Chemical Physics
Volume
155
Issue
23

Keywords

argon, dielectric constant, helium, metrology, neon, virial coefficients

Citation

Garberoglio, G. , Harvey, A. and Jeziorski, B. (2021), Path-integral calculation of the third dielectric virial coefficient of noble gases, The Journal of Chemical Physics, [online], https://doi.org/10.1063/5.0077684, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=933479 (Accessed February 25, 2024)
Created December 15, 2021, Updated November 29, 2022