High-Resolution Infrared Spectra of the 16O 18O 16O Ozone Isotopomer in the Range 900–5000 cm −1: Line Positions

Abstract

In pursuing the systematic study of ozone high-resolution infrared spectra, we present here the analysis of line positions of the 16O 18O 16O isotopomer. The recorded spectra cover the range 900–5000 cm −1, that has allowed 13 bands to be observed: ν 1, ν 3, 2ν 2, ν 2+ν 3, ν 1+ν 2, ν 1+ν 3, ν 1+ν 2+ν 3, 3ν 3, 2ν 1+ν 3, ν 2+3ν 3, ν 1+3ν 3, ν 1+ν 2+3ν 3, and 5ν 3. The analysis of these bands has been performed using effective rovibrational Hamiltonians for 10 polyads of interacting upper vibrational states. To correctly reproduce all observed transitions, it has been necessary to account for resonance perturbations due to “dark” states: (002), (200), (012), (210), (102), (310), (004), (014), (320), (104), and (311). We present the results for spectroscopic parameters (vibrational energy levels, rotational and centrifugal distortion constants, and resonance coupling parameters), as well as the statistics for rovibrational energy levels, range of observed transitions, and typical example of wavefunction mixing coefficients. A comparison of observed band centers with those predicted from an isotopically invariant potential function is discussed. The R.M.S. deviation between predicted and directly observed band centers is ≈0.2 cm −1 up to 2800 cm −1 and ≈0.5 cm −1 for all 13 bands up to 4800 cm −1.