Molecule Types Vibrational Structure Samples

The Renner-Teller effect in C₃

This provides a basic example of simulating vibrational structure including the Renner-Teller effect. The file was set up by fitting to selected bending levels in the A¹Π_u and X¹Σ_g⁺ states. The level structure spectroscopy of both states is very complicated, so this simulation is far from complete.

Data file: c3rt.pgo

Notes:

The Renner-Teller effect is included by setting the appropriate point group (DInfinityh) and Symmetry (Piu) for the state. The magnitude is set by the epsOmega parameter.
The ground state has a very anharmonic bending potential, which is modeled here by including q⁴ and q⁶terms in the potential using perturbations.

The Renner-Teller effect in C3

The Renner-Teller effect in C₃