Fully Quantum Cross Second Virial Coefficients for the Three-Dimensional He-H2 Pair

Published

September 21, 2014

Author(s)

Giovanni Garberoglio, Konrad Patkowski, Allan H. Harvey

Abstract

We use a recent high-accuracy three-dimensional potential to compute the cross second virial coefficient B12(T) between helium and molecular hydrogen. The path-integral method used in this work fully accounts for both the flexibility of the hydrogen molecule and for quantum effects. The effect of flexibility (while larger than the uncertainty of our results) is relatively small, but a complete accounting for the quantum effects is essential for correct results at temperatures of cryogenic interest. Values are calculated from 8 K to 2000 K; the uncertainty of the potential is propagated into uncertainties of B12. Similar calculations are performed for He with the isotopologues D2, T2, HD, HT, and DT. Comparison is made with the experimental data for the He/H2 binary, and with the very limited data available for He/D2 and He/HD. Our calculated B12(T) are consistent with the experimental results, but have lower uncertainties.

Citation

International Journal of Thermophysics

Volume

35

Pub Type

Journals

Keywords

helium, hydrogen, quantum effects, thermodynamics, virial coefficients

Citation

Garberoglio, G. , Patkowski, K. and Harvey, A. (2014), Fully Quantum Cross Second Virial Coefficients for the Three-Dimensional He-H2 Pair, International Journal of Thermophysics (Accessed April 27, 2024)