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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2016,Vol.32>> Issue(11)>> 2685-2692     doi: 10.3866/PKU.WHXB201607212         中文摘要
Anharmonic Effect of the Decomposition Reaction of Methyl Butanoate
DING Yang1, SONG Li-Guo1, YU Yi-Xuan1, YAO Li1, LIN Sheng-Hsien2
1 Marine Engineering College, Dalian Maritime University, Dalian 116026, P. R. China;
2 Department of Applied Chemistry, National Chiao-Tung University, Hsin-chu 10764, Taiwan, P. R. China
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In this paper, we have used the MP2/6-311++G(2d,2p) method to conduct a detailed investigation of the potential energy surface for the unimolecular dissociation reaction of methyl butanoate (MB). We have also used the Rice-Ramsperger-Kassel-Marcus (RRKM) theory to calculate the rate constants of the canonical and microcanonical systems at temperatures and total energies ranging from 1000 to 5000 K and 451.92 to 1519.52 kJ·mol-1, respectively. The results indicated that there was an obvious anharmonic effect for the TS2, TS4 and TS5 pathways, and that this effect was too pronounced to be neglected for the unimolecular dissociation reactions of MB.



Keywords: Anharmonic effect   Unimolecular decomposition reaction   RRKM theory   Rate constant  
Received: 2016-03-16 Accepted: 2016-07-20 Publication Date (Web): 2016-07-21
Corresponding Authors: YAO Li Email: yaoli@dlmu.edu.cn

Fund: The project was supported by the Major Research Plan of the National Natural Science Foundation of China (91441132) and Fundamental Research Funds for the Central Universities, China (3132016127, 3132016326).

Cite this article: DING Yang, SONG Li-Guo, YU Yi-Xuan, YAO Li, LIN Sheng-Hsien. Anharmonic Effect of the Decomposition Reaction of Methyl Butanoate[J]. Acta Phys. -Chim. Sin., 2016,32 (11): 2685-2692.    doi: 10.3866/PKU.WHXB201607212

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