Computational study of rovibrational spectrum of CO-CO 2

Abstract

The Lanczos algorithm was used to determine J=0 and J=1 ro-vibrational energy levels for CO-CO2 . The fundamental transition energies have good agreement with previous experiments for both the C-bound and O-bound isomers. Likewise, we ob- served and confirmed a previously unlabeled in-plane state, now labeled a geared state. Other states were labeled and confirmed, such as the CO-libration state. Ro- tational constants obtained from J = 1 energy levels also have good agreement with previous experiments. There is strong coupling between the bends and torsion, which makes the in-plane Potential Energy Surface (PES) cuts different from the out-of-plane cuts. There is an out-of-plane path, however its barrier is still higher than its geared counterpart. When close to equilibrium, a T-shape, a vibration on the torsional coordinate does not significantly change the geometry of the molecule, making vibration along this coordinate very floppy.