Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Path-integral calculation of the second virial coefficient including intramolecular flexibility effects

Published

Author(s)

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

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

Keywords

deuterium, hydrogen, quantum effects, second virial coefficient, thermodynamics

Citation

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 July 12, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created July 27, 2014, Updated October 12, 2021