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Mechanistic and kinetic study of CH2O+O3 reaction. 2010

Fang Wang, and Hao Sun, and Jingyu Sun, and Xiujuan Jia, and Yunju Zhang, and Yizhen Tang, and Xiumei Pan, and Zhongmin Su, and Lizhu Hao, and Rongshun Wang
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China.

Both singlet and triplet potential energy surfaces for the reaction of ground-state formaldehyde (CH(2)O) and ozone (O(3)) are theoretically investigated at the BMC-CCSD//BHandHLYP/6-311+G(d,p) level. Various possible isomerization and dissociation pathways are probed. Hydrogen abstraction, oxygen abstraction, and C-addition/elimination are found on both the singlet and the triplet surfaces. The major products for the total reaction are HCO and HOOO, which are generated via hydrogen abstraction. The transition state theory (TST) and multichannel RRKM calculations have been carried out for the total and individual rate constants for determinant channels over a wide range of temperatures and pressures.

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