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

Published

October 1, 2002

Author(s)

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

Abstract

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.

Citation

Journal of Chemical Physics

Volume

117

Issue

No. 15

Pub Type

Journals

Keywords

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

Citation

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 19, 2024)