The rovibrational structure of the Ar–CO complex from a model interaction potential

The full three-variable potential-energy surface for the Ar–CO complex, V(R,θ,rCO), has been calculated using a recently developed scheme which combines density-functional theory (DFT) with the long-range dispersion contributions obtained from perturbation theory. The two adiabatic surfaces given by integration of the full potential over the vibrational coordinate of CO have been then used to calculate the bound states of the van der Waals complex for both vCO=0 and vCO=1. Calculations of the wave functions and of the frequencies of various rotational and rovibrational transitions provide overall good agreement both with the experiments and with the results obtained using the most recent, and more computationally demanding, potential-energy surfaces for the title system.