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Intermolecular potential and second virial coefficient of the water-nitrogen complex

Published

Author(s)

Allan H. Harvey, Akyl S. Tulegenov, Richard J. Wheatley, Matthew P. Hodges

Abstract

We construct a rigid-body (five-dimensional) potential-energy surface for the water-nitrogen complex using the systematic intermolecular potential extrapolation routine (SIMPER). The intermolecular potential is then extrapolated to the limit of a complete basis set. An analytic fit of this surface is obtained, and, using this, the global minimum is found. The minimum is located in an arrangement in which N2 is near the H atom of H2O, almost collinear with the OH bond. Our best estimate of the binding energy is 441 cm-1. The extrapolated potential is then used to calculate the second cross virial coefficient over a wide temperature range (100-3000 K). Generally good agreement with experiment is found, but the experimental data are subject to larger uncertainties.
Citation
Journal of Chemical Physics
Volume
126

Keywords

intermolecular potential, mixtures, nitrogen, virial coefficient, water

Citation

Harvey, A. , Tulegenov, A. , Wheatley, R. and Hodges, M. (2007), Intermolecular potential and second virial coefficient of the water-nitrogen complex, Journal of Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=50376 (Accessed March 5, 2024)
Created March 5, 2007, Updated October 12, 2021