Intermolecular potential energy surface and second virial coefficients for the nonrigid water-CO dimer

Published

October 19, 2009

Author(s)

Richard J. Wheatley, Allan H. Harvey

Abstract

A seven-dimensional potential energy surface is calculated for the interaction of water and carbon monoxide, using second-order Møller-Plesset theory (MP2), coupled-cluster theory (CCSD(T)) and extrapolated intermolecular perturbation theory (SIMPER). The effects of stretching the CO molecule and bending the water molecule are included. The minimum energy structure of the water-CO dimer changes from an H-C hydrogen bond to an H-O hydrogen bond when the CO bond length increases by less than 10 pm from its equilibrium value. Second virial coefficients for the water-CO interaction are calculated for a wide range of temperatures, and compared to the limited experimental data. Allowing the CO bond length and water bond angle to vary has little effect on the second virial coefficients.

Citation

Journal of Chemical Physics

Volume

131

Issue

15

Pub Type

Journals

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Keywords

carbon monoxide, intermolecular potential, second virial coefficient, water

Citation

Wheatley, R. and Harvey, A. (2009), Intermolecular potential energy surface and second virial coefficients for the nonrigid water-CO dimer, Journal of Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=902440 (Accessed October 20, 2025)