4. Conclusions
All the reaction channels of Criegee intermediate (CI) with different acids held within a water cluster having 50 water molecules have been studied using high level ONIOM method (CCSD:M06-2X). Several products have been identified with low barrier for their formation. As the atmosphere contains a large quantity of water, the reactions studied herein have a good implication towards understanding the degradation mechanism of the acids considered herein. The barrier for 1,4-insertion pathway depends on the acid. The trend of barrier for the 1,4-insertion pathway follows the order: HCOO < HCl < HNO3. This is also in tune with previous experimental values of rate constants.14-18 This study provides all the possible pathways of degradation of these acids on reacting with CI.