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

We present a rigorous framework for fully quantum calculation of the third dielectric virial coefficient Cɛ(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...

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Bibliographic Details
Published in:The Journal of chemical physics 2021-12, Vol.155 (23), p.234103-234103
Main Authors: Garberoglio, Giovanni, Harvey, Allan H., Jeziorski, Bogumił
Format: Article
Language:English
Subjects:
Argon
Dipole moments
First principles
Mathematical analysis
Monte Carlo simulation
Neon
Physics
Rare gases
Virial coefficients
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Summary:We present a rigorous framework for fully quantum calculation of the third dielectric virial coefficient Cɛ(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 for the first time, will enable new approaches to primary temperature and pressure metrology based on first-principles calculations of gas properties.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0077684