Variational EKE-calculations of rovibrational energies of the ozone molecule from an empirical potential function

We report rovibrational calculations from an empirical potential energy surface (PES) of the electronic ground state of ozone, using an Exact Kinetic Energy (EKE) operator. The PES was optimised using the EKE Hamiltonian and experimental spectroscopic high-resolution data. The RMS deviation of calculations for all experimental band centres directly observed so far in high-resolution spectra is 0.12 cm−1. The RMS deviation of calculations of rotational energies up to J⩽5 is 0.002 cm−1 for the (000) level and 0.015 cm−1 for five lowest vibrational states. Both rotational and vibrational calculations are more accurate than presently available EKE-calculations for O3. The PES shows a physically meaningful long-range behaviour at the dissociation limit.