A REFINED POTENTIAL-ENERGY SURFACE AND THE ROVIBRATIONAL STATES FOR THE ELECTRONIC GROUND-STATE OF OZONE

A potential energy surface for the electronic ground state of ozone ha s been optimized by using a variational procedure with the exact vibra tional Hamiltonian in bond length-bond angle coordinates. In the optim ization, the ab initio force field of Borowski, P., Andersson, K., Mal mquist, P. -A., and Roos, B. O., 1992, J. chem. Phys., 97, 5568 is tak en as the starting point, and the recent observed vibrational band ori gins up to 4900 cm(-1) reported by Floud, J. -M., Barbe, A., Camy-Peyr et, C., and Plateaux, J. J., 1996, J. molec. Spectrosc., 177, 34 are i nvolved. The root mean square error of this fit for the 39 observed vi brational energy levels is 0.83 cm(-1). In order to test the refined p otential, the rovibrational energy levels up to J = 15 are calculated and compared with the observed values.