Garberoglio, G.
, Jankowski, P.
, Szalewicz, K.
and Harvey, A.
(2014),
Path-integral calculation of the second virial coefficient including intramolecular flexibility effects, Journal of Chemical Physics, [online], https://doi.org/10.1063/1.4890440
(Accessed April 25, 2024)
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Path-integral calculation of the second virial coefficient including intramolecular flexibility effects
Published
Author(s)
Giovanni Garberoglio, Piotr Jankowski, Krzysztof Szalewicz,
Abstract
We present a path-integral Monte Carlo procedure for the calculation of the second molecular virial coefficient accounting for intramolecular flexibility. This method is applied to molecular hydrogen (H2) and deuterium (D2) in the temperature range 15 to 2000 K, showing that the e ffect of molecular flexibility is not negligible. Our results are in good agreement with direct experimental data, as well as with virials given by a recent empirical equation of state, although small discrepancies are observed for H2 between 100 and 200 K.Citation
Journal of Chemical Physics
Volume
141
Pub Type
Journals
Download Paper
Keywords
deuterium, hydrogen, quantum effects, second virial coefficient, thermodynamics
Citation
Created July 27, 2014, Updated October 12, 2021