Path-integral calculation of the third dielectric virial coefficient of noble gases
| Autor: | Garberoglio, Giovanni, Harvey, Allan H., Jeziorski, Bogumił |
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| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | J. Chem. Phys. 155, 234103 (2021) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1063/5.0077684 |
| Popis: | We present the first framework for fully quantum calculation of the third dielectric virial coefficient $C_\varepsilon(T)$ 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. Comment: 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 |
| Databáze: | arXiv |
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