A refined potential energy surface and the rovibrational states for the electronic ground state of ozone

Abstract

A potential energy surface for the electronic ground state of ozone has been optimized by using a variational procedure with the exact vibrational Hamiltonian in bond length-bond angle coordinates. In the optimization, the ab initio force field of Borowski, P., Andersson, K., Malmquist, P.-A., and Roos, B. O., 1992, J. chem. Phys., 97, 5568 is taken as the starting point, and the recent observed vibrational band origins up to 4900 cm^-1 reported by Floud, J.-M., Barbe, A., Camy-Peyret, C., and Plateaux, J. J., 1996, J. molec. Spectrosc., 177, 34 are involved. The root mean square error of this fit for the 39 observed vibrational energy levels is 0.83 cm^-1. In order to test the refined potential, the rovibrational energy levels up to J = 15 are calculated and compared with the observed values.