Ab initio chemical kinetics of the CH2OO C2F4 reaction

作者：Mai, Tam V T^*; Duong, Minh v; Nguyen, Hieu T; Lin, Kuang C; Huynh, Lam K^*

来源：Chemical Physics Letters, 2018, 706: 280-284.

DOI：10.1016/j.cplett.2018.06.013

• Ozonolysis
• Criegee intermediate
• Tetrafluoroethene
• Ab initio kinetics

The detailed kinetic mechanism of the CH2OO C2F4 reaction was explored using the accurate composite G4 method and the master equation/Rice-Ramsperger-Kassel-Marcus (ME/RRKM) rate model. Corrections for tunneling, hindered internal rotation and anharmonicity treatments were included. The 1,3-cycloaddition was found to be the rate-determining step with a small barrier Delta V-double dagger (0 K) of 3.5 kcal/mol. The total rate constants were suggested as k(tot)(T) = 3.69 x 10(23) x T-2.91 x exp(-1114 K/T) (cm(3)/molecule/s) for T = 200-1000 K & P-independence (P = 76-760 torr).

• 出版日期2018-8-16
• 单位中山大学