Theoretical insight towards the photo-dissociation dynamics of O3–H2O complex: Deep understanding the source of atmospheric hydroxyl radical

To explore the dynamic mechanism of the hydroxyl radical generation from the ozone–water complex and its atmospheric implications, the intrinsic reaction coordinate computations and ab initio molecular dynamic simulations were used to map the minimum energy profiles of O3 and O3–H2O complex photo-dissociation and inspect photo-dissociation feasibility for different complex conformers. The stable trans isomer possesses a small portion in seven coexistent O3–H2O complex conformers, 70% of which is the unique source to produce OH radicals in SPP( D ̃ 1 A ′ , 1ππ∗) state. The quantum yield of atmospheric hydroxyl radical through the ozone–water complex photolysis is much lower than the previous expectation.