Abstract
The triplet potential energy surface of the O(3P) + CH3CFCH2 reaction has been investigated at the BMC-CCSD//MP2/6-311++G(d,p) level. Multichannel RRKM theory and transition state theory are employed to calculate the rate constants over a wide range of temperatures and pressures. The total rate constants show positive temperature dependence and pressure independence. At pressure of 10 Torr with He as bath gas, the addition/elimination on triplet potential energy surface is a dominant pathway. Major predicted end products are CH3CFCHO (I) and H at the temperatures between 200 and 3,000 K; the direct hydrogen abstraction leading to OH + CH2CFCH2(I) plays an important role at higher temperatures. The calculated overall rate constants are in good agreement with the available experimental data.
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