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A theoretical framework and computer code are developed for accuratecalculations of coupled rotational-vibrational states in triatomic moleculesusing hyper-spherical coordinates and taking into account the Coriolis couplingeffect. Concise final formulae are derived for construction of the Hamiltonianmatrix using an efficient combination of the FBR and DVR methods with locallyoptimized basis sets and grids. First, the new code is tested by comparing itsresults with those of the APH3D program of Kendrick. Then, accuratecalculations of the ro-vibrational spectra are carried out for doublysubstituted symmetric (18O16O18O) and asymmetric (18O18O16O) ozone isotopomersfor total angular momentum up to J=5. Together with similar data recentlyreported for the singly substituted symmetric (16O18O16O) and asymmetric(16O16O18O) ozone isotopomers, these calculations quantify the role of theCoriolis coupling effect in the large mass-independent isotopic enrichment ofozone, observed in both laboratory experiments and the atmosphere of Earth. Itis found that the Coriolis effect in ozone is relatively small, as evidenced bydeviations of its rotational constants from the symmetric-top-rotor behavior,by the magnitudes of parity splittings ({\Lambda}-doubling), and by the ratiosof ro-vibrational partition functions for asymmetric vs. symmetric ozonemolecules. It is concluded that all of these characteristics are influenced bythe isotopic masses as much as they are influenced by the overall symmetry ofthe molecule. It is therefore unlikely that the Coriolis coupling effect couldbe responsible for symmetry-driven mass-independent fractionation of oxygenisotopes in ozone.

On the role of rotation-vibration coupling in the spectra of ozone isotopomers