Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
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| Format: | Preprint |
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2024
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| author | Garberoglio, Giovanni Harvey, Allan H. Lang, Jakub Przybytek, Michal Lesiuk, Michal Jeziorski, Bogumil |
| author_facet | Garberoglio, Giovanni Harvey, Allan H. Lang, Jakub Przybytek, Michal Lesiuk, Michal Jeziorski, Bogumil |
| contents | 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, $C_\varepsilon$, for both $^4$He and $^3$He 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 $C_\varepsilon$ 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 $C_\varepsilon$. Our results compare reasonably well with the limited experimental data. The first-principles values of $C_ε$ computed in this work will enhance the accuracy of primary temperature and pressure metrology based on measurements of the dielectric constant of helium. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_03176 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces Garberoglio, Giovanni Harvey, Allan H. Lang, Jakub Przybytek, Michal Lesiuk, Michal Jeziorski, Bogumil Chemical Physics Statistical Mechanics Atomic Physics 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, $C_\varepsilon$, for both $^4$He and $^3$He 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 $C_\varepsilon$ 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 $C_\varepsilon$. Our results compare reasonably well with the limited experimental data. The first-principles values of $C_ε$ computed in this work will enhance the accuracy of primary temperature and pressure metrology based on measurements of the dielectric constant of helium. |
| title | Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces |
| topic | Chemical Physics Statistical Mechanics Atomic Physics |
| url | https://arxiv.org/abs/2408.03176 |