| CH3S与CO反应机理的理论研究 |
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| 引用本文： | 赵岷,信雅楠,李新华,李作盛,王颖. CH3S与CO反应机理的理论研究[J]. 分子科学学报, 2007, 23(6): 394-397 |
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| 作者姓名： | 赵岷 信雅楠 李新华 李作盛 王颖 |
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| 作者单位： | 渤海大学化学化工学院,辽宁,锦州,121000 |
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| 基金项目： | 辽宁省自然科学基金资助项目(20061073) |
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| 摘 要： | 在G3(MP2)//B3LYP/6-311 G(d,p)水平上,对CH3S自由基与CO气相反应的微观机理进行了理论研究.结果表明:该反应共存在3个反应通道,产物分别为CH3 OCS,CH2S HCO和CH2S HOC.由于形成产物CH3 OCS的活化势垒较低,因此为主要反应通道,这与实验观察到的结果是一致的.
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| 关 键 词： | CH3S CO 理论研究 反应机理 |
| 文章编号： | 1000-9035(2007)06-0394-04 |
| 修稿时间： | 2007-08-12 |
Theoretical study on the reaction mechanism of CH3S radical with CO |
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| ZHAO Min,XIN Ya-nan,LI Xin-hua,LI Zuo-sheng,WANG Ying. Theoretical study on the reaction mechanism of CH3S radical with CO[J]. Journal of Molecular Science, 2007, 23(6): 394-397 |
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| Authors: | ZHAO Min XIN Ya-nan LI Xin-hua LI Zuo-sheng WANG Ying |
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| Abstract: | The reaction mechanism of CH3S radical with CO has been studied theoretically at the G3(MP2)//B3LYP/6-311 G(d,p) level.The computational results show that the title reaction could proceed by three possible schemes,generating CH3 OCS,CH2S HCO and CH2S HOC products,respectively.Owing to the lower barrier,the channel to yield CH3 OCS is the dominant one from the viewpoint of kinetics.The results are in good agreement with experiments. |
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| Keywords: | CH3S CO theoretical study reaction mechanism |
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