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http://dx.doi.org/10.5012/bkcs.2014.35.12.3559

Study on Anharmonic Effect of the Unimolecular Reaction of CH2(D2)FO  

Zhong, Jingjun (Dalian Maritime University)
Li, Qian (Dalian Maritime University)
Luo, Ji (Dalian Maritime University)
Xia, Wenwen (Dalian Maritime University)
Yao, Li (Dalian Maritime University)
Lin, S.H. (Department of Applied Chemistry, National Chiao-Tung University)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.12, 2014 , pp. 3559-3566 More about this Journal
Abstract
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.
Keywords
RRKM theory; Rate constant; Anharmonic effect; Isotope effect; Unimolecular reaction;
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