Second Virial Coefficients of H2 and its Isotopologues from a Six-Dimensional Potential

Published

October 17, 2012

Author(s)

Giovanni Garberoglio, Piotr Jankowski, Krzysztof Szalewicz, Allan H. Harvey

Abstract

We employ path-integral Monte Carlo techniques to compute the second virial coefficient as a function of temperature for molecular hydrogen (H2), deuterium (D2), and tritium (T2), along with the mixed isotopologues HD, HT, and DT. The calculations utilize a new six-dimensional potential, which is derived by combining our previous high-quality ground-state pair potential for H2 with the work of Hinde in six dimensions. This is reduced to a four-dimensional pair potential by calculating the expectation value of the molecular bondlength for each temperature and isotopic combination. The results for H2 are in good agreement with experimental data; the effect of the temperature dependence of the bondlength is only significant above approximately 1000 K. For D2 and HD, the available experimental data are much more limited; our results agree with the data and provide reliable values at temperatures where no experimental data exist. For the species containing tritium, our results provide the only data available.

Citation

Journal of Chemical Physics

Volume

137

Pub Type

Journals

Download Paper

https://doi.org/10.1063/1.4757565

Local Download

Keywords

deuterium, hydrogen, second virial coefficient, statistical thermodynamics, thermodynamic properties, tritium

Citation

Garberoglio, G. , Jankowski, P. , Szalewicz, K. and Harvey, A. (2012), Second Virial Coefficients of H2 and its Isotopologues from a Six-Dimensional Potential, Journal of Chemical Physics, [online], https://doi.org/10.1063/1.4757565, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=911571 (Accessed April 18, 2024)