INVESTIGATION OF THE ROLE OF TRIPLET-STATES IN THE WULF BANDS OF OZONE

Results of spin-orbit interaction calculations on the three lowest triplet states of ozone, 3B2, 3A2, and 3B1, are presented. These calculations use a one-electron, one-center approximation of the spin-orbit operator and a modest number of configurations within a 3 s 2p 1 d basis to estimate the amount of singlet character in these predominantly triplet states and triplet character in the predominantly singlet ground state. The results are given in the context of recent studies which predict that one of these triplet states gives rise to the Wulf optical absorption bands of ozone, a series of weak diffuse peaks in the near infrared, just above the O 2+O dissociation threshold. Without spin-orbit coupling, these triplet states are spin forbidden from the singlet ozone ground state, 1A1. The present results point to the 3A 2 and 3B1 states as playing a possible role in the Wulf bands, but more complete calculations will be needed to confirm this. © 1995 American Institute of Physics.