Dynamics of HO2 + O3 reaction using a test DMBE potential energy surface: does it occur via oxygen or hydrogen atom abstraction?

The title reaction is studied for the first time using a global double many-body expansion potential energy surface. The major differences between the calculated and experimental results are: (a) the calculated activation energy is larger than the experimental one; (b) the reaction is predicted to occur exclusively via oxygen abstraction from ozone while it has been suggested from experimental work that hydrogen abstraction accounts for 88–95% of the reactive encounters. This discrepancy in mechanism is tentatively attributed to scrambling reactions, with further theoretical and experimental work being required to clarify pending issues.