Ab initio study on the kinetics and mechanisms for O3 reactions with HO2 and HNO

The reactions of O3 + HO2 and O3 + HNO have been studied at the G2M//BH&HLYP/6-311++G(2df,2p) level of theory. Both reactions can occur by H-abstraction by O3 and O-abstraction by HXO (X = O and N). The rate constants predicted for the H-abstraction processes in the temperature range 150-1000 K given in cm3 molecule−1 s−1 can be represented by k1 = 6.34 × 10−30 T5.37 exp(885/T) for the former and k2 = 3.36 × 10−24 T3.59 exp(397/T) for the latter reaction.