Chemical Physics Letters, Vol.385, No.5-6, 409-416, 2004
Dynamics of HO2+O-3 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. (C) 2004 Elsevier B.V. All rights reserved.