The lowest excited 1A2 and 1B1 states of ozone: Two conical intersections and their impact on photodissociation

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Abstract
We report results of ab initio configuration‐interaction calculations on the lowest excited 1 A 2 and 1 B 1 states of ozone near their C 2v minima and also at several nearby C s geometries, where these two states become the lowest 1 A‘ states. We find that in C 2v symmetry these two states have a seam intersection very near the 1 B 1 minimum which becomes a conical intersection for small distortions to C s geometries. The influence of this intersection on the Wulf and Chappuis bands of ozone is discussed and a new interpretation of these bands is presented. We also demonstrate the existence of a second conical intersection involving these same two states for D 3h symmetries, where they become degenerate components of a 1 E‘ state.