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

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Author(s): Allan H. Harvey; Akyl S. Tulegenov; Richard J. Wheatley; Matthew P. Hodges;
Title: Intermolecular potential and second virial coefficient of the water-nitrogen complex
Published: March 06, 2007
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
Pages: 11 pp.
Keywords: intermolecular potential,mixtures,nitrogen,virial coefficient,water
Research Areas: Thermophysics, Molecular Physics
PDF version: PDF Document Click here to retrieve PDF version of paper (424KB)