Intermolecular potential energy surface and second virial coefficients for the nonrigid water-CO dimer.
A seven-dimensional potential energy surface is calculated for the interaction of water and carbon monoxide using second-order Moller-Plesset theory, coupled-cluster theory, and extrapolated intermolecular perturbation theory. 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 with the limited experimental data. Allowing the CO bond length and water bond angle to vary has little effect on the second virial coefficients.
Wheatley
Richard J
RJ
School of Chemistry, The University of Nottingham, Nottingham NG7 2RD, United Kingdom. richard.wheatley@nottingham.ac.uk
Harvey
Allan H
AH