Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces

Published

October 10, 2024

Author(s)

Giovanni Garberoglio, Allan H. Harvey, Jakub Lang, Michał Przybytek, Michal Lesiuk, Bogumil Jeziorski

Abstract

We develop a surface for the electric dipole moment of three interacting helium atoms and use it, together with state-of-the-art potential and polarizability surfaces, to compute the third dielectric virial coefficient, Cε, for both 4He and 3He isotopes. Our results agree with previously published data computed using an approximated form for the three-body polarizability, and are extended to the low-temperature regime by including exchange effects. Additionally, the uncertainty of Cε is rigorously determined for the first time by propagating the uncertainties of the potential and polarizability surfaces; this uncertainty is much larger than the contribution from the dipole-moment surface to Cε. Our results compare reasonably well with the limited experimental data. The first-principles values of Cϵ computed in this work will enhance the accuracy of primary temperature and pressure metrology based on measurements of the dielectric constant of helium.

Citation

The Journal of Chemical Physics

Volume

161

Issue

14

Pub Type

Journals

Download Paper

https://doi.org/10.1063/5.0232505

Local Download

Keywords

dielectric constant, dipole moment, helium, polarizability

Citation

Garberoglio, G. , Harvey, A. , Lang, J. , Przybytek, M. , Lesiuk, M. and Jeziorski, B. (2024), Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces, The Journal of Chemical Physics, [online], https://doi.org/10.1063/5.0232505, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=958224 (Accessed October 11, 2025)