Ab initio and RRKM calculations for the reaction channels of O(~1D) + CH_3CHF_2

摘要

Ab initio and Rice–Ramsperger–Kassel–Marcus theories are carried out to study the potential energy surface and the energy-dependent rate constants and branching ratios of the products for O(~1D) + CH_3CHF_2 reaction. Optimized geometries and vibrational frequencies have been obtained by MP2/6-311G(d,p) method. The main products of the title reaction are CH_3CFO + HF, CH_2CFOH + HF, and CH_3 + CF_2OH at lower collision energy; and CH_3 + CF_2OH, CH_3CF_2 + OH are the main products at higher collision energy. CHF_2 + CH_2OH are the main products in the whole range of collision energy.