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 ,theta ,r(CO)), has been calculated using a recently developed scheme which combines density-functional theory (DFT) with the long-range dispersion co ntributions obtained from perturbation theory. The two adiabatic surfaces g iven by integration of the full potential over the vibrational coordinate o f CO have been then used to calculate the bound states of the van der Waals complex for both v(CO)=0 and v(CO)=1. Calculations of the wave functions a nd of the frequencies of various rotational and rovibrational transitions p rovide overall good agreement both with the experiments and with the result s obtained using the most recent, and more computationally demanding, poten tial-energy surfaces for the title system. (C) 2001 American Institute of P hysics.