Fig. 2
From: A surface-stabilized ozonide triggers bromide oxidation at the aqueous solution-vapour interface
Energetic profile for the bromide-ozone reaction with water molecules. The figure reports the energetic profile for the reaction of bromide with ozone in a cluster consisting of four water along the singlet (blue) and triplet (red) surface. Electronic structure calculations were performed at CCSD(T)/6–311++G(df,p)//MP2/6–311++G(df,p) level. All energies, which include the Zero Point Energy (ZPE) correction, are relative to the singlet reactants and are reported in kJ mol−1. The spin crossing between the two potential energy surfaces is highlighted by the intersection of the red and blue arrows between the pre-reaction complexes and the transition states
