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



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


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.
Journal of Chemical Physics


intermolecular potential, mixtures, nitrogen, virial coefficient, water


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], (Accessed June 21, 2024)


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Created March 5, 2007, Updated October 12, 2021