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Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations

Published 7 May 2024 in physics.chem-ph, cond-mat.stat-mech, and physics.atm-clus | (2405.04353v1)

Abstract: 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 $\gamma_a(T)$, we applied the Schlessinger Point Method, which can calculate $\gamma_a$ and its uncertainty based on the $C(T)$ data, overcoming some limitations of direct path-integral calculation. The resulting $\gamma_a$ 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.

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