Variational calculations of rovibrational energies for CO2

Vibrational-rotational energy levels for the CO, molecule are computed vari ationally using an empirical potential energy surface previously determined . The calculations are carried out using a set of generalized internal coor dinates properly optimized to describe the internuclear motions of the mole cule. The rovibrational energies are used to determine the vibrational term s G(v). and the inertia constants B-v for states with l = 0 to l = 6. and t he values of these molecular constants are compared to those derived from t he observed spectra. There exists excellent agreement between the calculate d and the observed constants. which confirms the good quality of the potent ial energy surface used. (C) 2001 Academic Press.