Configuration interaction studies of O3 and O+3. Ground and excited states

Abstract

We report the results of extensive configuration interaction calculations (double ζ basis) on the ground and 15 excited states of ozone and the eight lowest states of the ozone positive ion. The studies on ozone are carried out as a function of both bond length and bond angle. We find that three excited states of ozone may be bound with respect to the ground states of O₂ and O. Additional information is provided on the ring state (60 ° bond angle) previously reported. Two of the excited states of ozone are known spectroscopically and the ionization potentials of the first three states of O⁺₃ are now known experimentally. These experimental results are in good agreement with the theoretical calculations.