Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations
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arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866914908233269248 |
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| author | Binosi, Daniele Garberoglio, Giovanni Harvey, Allan H. |
| author_facet | Binosi, Daniele Garberoglio, Giovanni Harvey, Allan H. |
| contents | Improved two-body and three-body potentials for helium have been used to calculate from first principles the third density and acoustic virial coefficients for both $^4$He and $^3$He. For the third density virial coefficient $C(T)$, uncertainties have been reduced by a factor of 4--5 compared to the previous state of the art; the accuracy of first-principles $C(T)$ now exceeds that of the best experiments by more than two orders of magnitude. The range of calculations has been extended to temperatures as low as 0.5~K. For the third acoustic virial coefficient $γ_a(T)$, we applied the Schlessinger Point Method, which can calculate $γ_a$ and its uncertainty based on the $C(T)$ data, overcoming some limitations of direct path-integral calculation. The resulting $γ_a$ are calculated at temperatures down to 0.5~K; they are consistent with available experimental data but have much smaller uncertainties. The first-principles data presented here will enable improvement of primary temperature and pressure metrology based on gas properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_04353 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations Binosi, Daniele Garberoglio, Giovanni Harvey, Allan H. Chemical Physics Statistical Mechanics Atomic and Molecular Clusters Improved two-body and three-body potentials for helium have been used to calculate from first principles the third density and acoustic virial coefficients for both $^4$He and $^3$He. For the third density virial coefficient $C(T)$, uncertainties have been reduced by a factor of 4--5 compared to the previous state of the art; the accuracy of first-principles $C(T)$ now exceeds that of the best experiments by more than two orders of magnitude. The range of calculations has been extended to temperatures as low as 0.5~K. For the third acoustic virial coefficient $γ_a(T)$, we applied the Schlessinger Point Method, which can calculate $γ_a$ and its uncertainty based on the $C(T)$ data, overcoming some limitations of direct path-integral calculation. The resulting $γ_a$ are calculated at temperatures down to 0.5~K; they are consistent with available experimental data but have much smaller uncertainties. The first-principles data presented here will enable improvement of primary temperature and pressure metrology based on gas properties. |
| title | Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations |
| topic | Chemical Physics Statistical Mechanics Atomic and Molecular Clusters |
| url | https://arxiv.org/abs/2405.04353 |