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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio and Kinetic Study on CH_3 Radical Reaction with H_2CO
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Ab Initio and Kinetic Study on CH_3 Radical Reaction with H_2CO

机译：CH_3与H_2CO自由基反应的从头算和动力学研究

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摘要

Ab initio calculations on the reaction of the CH_3 radical with H_2CO were carried out at the CCSD(T)/6-311G(2df,p)//B3LYP/6-311+G(d,p) level. Three possible reaction pathways, the H-abstraction pathway RI, the C-addition pathway RII, and the O-addition pathway RIII, were considered. The entrance barrier heights of the three pathways at the CCSD(T) level are 40.20, 34.02, and 69.45 kJ mol~(-1), respectively. Although the C-addition pathway has the lowest entrance barrier height, calculated rate constants using canonical variational transition state theory incorporating with small-curvature tunneling correction (CVT/SCT) show that the H-abstraction pathway is the fastest reaction channel in a wide temperature region of 300-2000 K. The C-addition pathway has considerable contribution only at the low-temperature region. The O-addition pathway is to slow and can be ruled out over the whole temperature region.
机译：CH_3自由基与H_2CO的反应从头算是在CCSD（T）/ 6-311G（2df，p）// B3LYP / 6-311 + G（d，p）水平进行的。考虑了三个可能的反应途径，即H吸收途径RI，C加成途径RII和O加成途径RIII。在CCSD（T）水平上，三个通道的入口势垒高度分别为40.20、34.02和69.45 kJ mol〜（-1）。尽管C加成途径的入口势垒高度最低，但使用典型变分过渡态理论结合小曲率隧道校正（CVT / SCT）计算出的速率常数表明，H吸收途径是在宽温度下最快的反应通道C加成途径仅在低温区域有重要贡献。 O-加成途径将减慢并且可以在整个温度范围内排除。

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