Study on Anharmonic Effect of the Unimolecular Reaction of CH 2 (D 2 )FO

Study on the unimolecular reaction for $CH_2FO$ and $CD_2FO$ is carried out. The structures, energy barriers and zero point energy of the three channels in the title unimolecular reactions are computed with the MP2/6-311++G(3df, 3pd) method. RRKM theory is used to calculate the rate constants of can...

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Published in:Bulletin of the Korean Chemical Society 2014, Vol.35 (12), p.3559-3566
Main Authors: Zhong, Jingjun, Li, Qian, Luo, Ji, Xia, Wenwen, Yao, Li, Lin, S.H
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Li, Qian
Luo, Ji
Xia, Wenwen
Yao, Li
Lin, S.H
description Study on the unimolecular reaction for $CH_2FO$ and $CD_2FO$ is carried out. The structures, energy barriers and zero point energy of the three channels in the title unimolecular reactions are computed with the MP2/6-311++G(3df, 3pd) method. RRKM theory is used to calculate the rate constants of canonical case at temperature range of 500-5000 K and microcanonical system at total energy of 19.05-71.68 kcal/mol. The results indicate that the anharmonic effect and isotope effect are very small for the three channels, and the anharmonic rate constants, around $10^9-10^{11}s^{-1}$, are close to the experimental prediction reasonably.
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