The rovibrational structure of the He-CO complex from a model interaction potential

Abstract

The full dimensional potential energy surface for the He-CO complex, V(R,Ø r_co), has been calculated using a recently developed scheme which combines density functional theory with the long range dispersion contributions obtained from perturbative theory. Then the two adiabatic surfaces obtained by the integration of the full potential over the vibrational coordinate of CO have been used to calculate the bound states of the van der Waals complex for both v_co = 0 and v_co = 1. Calculations of the wavefunctions and of the frequencies of various rotational and rovibrational transitions is seen to provide good overall agreement with the available experiments on the title system.