Variational Calculations of Rovibrational Energies for CO(2).
Vibrational-rotational energy levels for the CO(2) molecule are computed variationally using an empirical potential energy surface previously determined. The calculations are carried out using a set of generalized internal coordinates properly optimized to describe the internuclear motions of the molecule. The rovibrational energies are used to determine the vibrational terms G(v) and the inertia constants B(v) for states with l = 0 to l = 6, and the values of these molecular constants are compared to those derived from the observed spectra. There exists excellent agreement between the calculated and the observed constants, which confirms the good quality of the potential energy surface used. Copyright 2001 Academic Press.
Zúñiga
J
Departamento de Química Física, Universidad de Murcia, Murcia, 30100, Spain
Bastida
A
Alacid
M
Requena
A