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Intermolecular Potentials and Second Virial Coefficient of the Water-Neon and Water-Argon Complexes



M P. Hodges, R J. Wheatley, Allan H. Harvey


We construct potential energy surfaces for the water-neon and water-argon complexes from scaled perturbation theory, and calibrate them using accurate supermolecule data. Our best estimates of the binding energies for these two systems are 66.9 and 142.7 cm-1 respectively, where the latter value is in good agreement with the spectroscopicallydetermined AW2 potential. We calculate second virial coefficients, B12(T), and the related property diameter}12 = B12-T(dB12/dT), and compare our results with experimental data for water-argon. The perturbation theory and AW2B12(T)results are consistent, and demonstrate that current theoretical approaches yield more precise second virial coefficient data than any in the literature. Our diameter}12 calculations are in good agreement with experimental results derived from enthalpy-of-mixing data, though our estimated uncertainties are significantly smaller.
Journal of Chemical Physics
No. 15


argon, computational chemistry, intermolecular potential, moist gases, neon, thermodynamics, virial coefficients, water


Hodges, M. , Wheatley, R. and Harvey, A. (2002), Intermolecular Potentials and Second Virial Coefficient of the Water-Neon and Water-Argon Complexes, Journal of Chemical Physics (Accessed April 20, 2024)
Created September 30, 2002, Updated October 12, 2021