title: Ozone dissociation to oxygen affected by Criegee intermediate.
abstract: The detailed potential energy surfaces for the reactions of Criegee intermediate (CI, H2COO) and formaldehyde (H2CO) with ozone (O3) have been investigated at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311++G(2d,2p) level of theory, respectively. New alternative reaction mechanisms, to the one previously proposed (J. Phys. Chem. Lett. 2013, 4, 2525) have been found. The lower barrier of the new mechanism shows that it is easy for H2COO + O3 to dissociate to formaldehyde and oxygen. For the reactions of H2CO with O3 to produce H2COO and O2, we find relatively high energy barriers, which makes the ozone dissociation to oxygen unlikely to be catalyzed by CI.
authors: Department of Chemistry, College of Basic Medicine, Anhui Medical University , Hefei, Anhui 230032, P. R. China.
authors: Wen-Mei
authors: WM
authors: Wei
authors: Ren-Hui
authors: RH
authors: Zheng
authors: Yue-Li
authors: YL
authors: Pan
authors: Yun-Kai
authors: YK
authors: Wu
authors: Fan
authors: F
authors: Yang
authors: Shi
authors: S
authors: Hong
mesh_terms: D005557:Formaldehyde / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*; D010126:Ozone / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D010087:Oxides; D005557:Formaldehyde; D010126:Ozone; D010100:Oxygen