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

Abstract

We present the first framework for fully quantum calculation of the third dielectric virial coefficient $C_{\epsilon }(T)$ of noble gases, including exchange effects. The quantum effects 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 first-principles calculations of gas properties.

13 pages, 4 figures. The following article has been submitted to The Journal of Chemical Physics. After it is published, it will be found at https://aip.scitation.org/journal/jcp

References in corpus (3)

• QED calculation of the dipole polarizability of helium atom
• Frequency-dependent polarizability of helium including relativistic effects with nuclear recoil terms
• Boltzmann bias grand canonical Monte Carlo

Cited by in corpus (6)

• Ab initio Calculation of Fluid Properties for Precision Metrology
• Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
• Collision-induced three-body polarizability of helium
• Diamagnetic susceptibility of neon and argon including leading relativistic effects
• Comprehensive Quantum Calculation of the First Dielectric Virial Coefficient of Water
• Third and fourth density and acoustic virial coefficients of neon from first-principles calculations