摘要
The detailed kinetic mechanism of the CH 2 OO + C 2 F 4 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 ΔV ‡ (0 K) of 3.5 kcal/mol. The total rate constants were suggested as k tot (T) = 3.69 × 10 −23 × T 2.91 × exp(−1114 K/T) (cm 3 /molecule/s) for T = 200–1000 K & P-independence (P = 76–760 torr).