Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states

T. Kowalczyk and A. I. Krylov
J. Phys. Chem. A 111, 8271 – 8276 (2007)

Electronic structure of CO₃ is characterized by equation-of-motion and coupled-cluster methods. C_2v and D_3h structures are considered. Ground-state equilibrium structures and frequencies are strongly affected by vibronic interactions with low-lying excited states. At D_3h geometries, the vibronic interactions are enhanced by the Jahn-Teller character of the excited states. The curvature of the potential energy surface and the existence of the D_3h minimum are very sensitive to the correlation treatment and the basis set. The correlation effects are stronger at D_3h, in agreement with a smaller HOMO-LUMO gap.

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