title: Path-integral calculation of the second virial coefficient including intramolecular flexibility effects.
abstract: We present a path-integral Monte Carlo procedure for the fully quantum 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 15-2000 K, showing that the effect of molecular flexibility is not negligible. Our results are in good agreement with experimental data, as well as with virials given by recent empirical equations of state, although some discrepancies are observed for H2 between 100 and 200 K.
authors.affiliation: Interdisciplinary Laboratory for Computational Science (LISC), FBK-CMM and University of Trento, via Sommarive 18, I-38123 Povo (TN), Italy.
authors.forename: Giovanni
authors.initials: G
authors.lastname: Garberoglio
authors.affiliation: Department of Quantum Chemistry, Faculty of Chemistry, Nicolaus Copernicus University, Gagarina 7, PL-87-100 Toruń, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Jankowski
authors.affiliation: Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Szalewicz
authors.affiliation: Applied Chemicals and Materials Division, National Institute of Standards and Technology, 325 Broadway, Boulder, Colorado 80305-3337, USA.
authors.forename: Allan H
authors.initials: AH
authors.lastname: Harvey