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| Theoretical study on the reaction mechanism of(CH_3)_3CO+CO | |
| 引用本文： | ZHAO Hongmei1,2,3,SUN Chengke1,4,ZHANG Rongchang3,XI Hongmin3 & LI Zonghe1 1. Department of Chemistry,Beijing Normal University,Beijing 100875,China, 2. The Laboratory of Molecular Reaction Dynamics,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100080,China, 3. Department of Chemistry,Beihua University,Jilin 132013,China, 4. Department of Chemistry,Qujing Normal University,Yunnan 655000,China. Theoretical study on the reaction mechanism of(CH_3)_3CO+CO[J]. 中国科学B辑(英文版), 2005, 48(1) |
| 作者姓名： | ZHAO Hongmei1 2 3 SUN Chengke1 4 ZHANG Rongchang3 XI Hongmin3 & LI Zonghe1 1. Department of Chemistry Beijing Normal University Beijing 100875 China 2. The Laboratory of Molecular Reaction Dynamics Institute of Chemistry Chinese Academy of Sciences Beijing 100080 China 3. Department of Chemistry Beihua University Jilin 132013 China 4. Department of Chemistry Qujing Normal University Yunnan 655000 China |
| 作者单位： | ZHAO Hongmei1，2，3，SUN Chengke1，4，ZHANG Rongchang3，XI Hongmin3 & LI Zonghe1 1. Department of Chemistry，Beijing Normal University，Beijing 100875，China; 2. The Laboratory of Molecular Reaction Dynamics，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China; 3. Department of Chemistry，Beihua University，Jilin 132013，China; 4. Department of Chemistry，Qujing Normal University，Yunnan 655000，China |
| 摘 要： | The global environment pollution includes pho-tochemical smog, acid rain and stratospheric ozonedepletion. The short-lived species/radicals in atmos-phere are closely related to these phenomena. Theshort-lived species/radicals bring the photochemicalsmog,… |
Theoretical study on the reaction mechanism of (CH3)3CO+CO |
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| ZHAO Hongmei,SUN Chengke,Zhang Rongchang,Xi Hongmin,LI Zonghe. Theoretical study on the reaction mechanism of (CH3)3CO+CO[J]. Science in China(Chemistry), 2005, 48(1) | |
| Authors: | ZHAO Hongmei SUN Chengke Zhang Rongchang Xi Hongmin LI Zonghe |
| Affiliation: | 1. Department of Chemistry, Beijing Normal University, Beijing 100875, China;The Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China;Department of Chemistry, Beihua University, Jilin 132013, C 2. Department of Chemistry, Beijing Normal University, Beijing 100875, China;Department of Chemistry, Qujing Normal University, Yunnan 655000, China 3. Department of Chemistry, Beihua University, Jilin 132013, China 4. Department of Chemistry, Beijing Normal University, Beijing 100875, China |
| Abstract: | The reaction mechanism of (CH3)3CO with CO has been theoretically investigated using density-functional theory (DFT) calculations at B3LYP/6-31G* level. In order to get more reliable energy values the single-point energy is evaluated at CCSD (T)/6-31 G** level. The results show that the reaction is multi-channel and the reaction of (CH3)3CO radical with CO mostly produces (CH3)3C CO2. The reaction could play a role in eliminating air pollution. |
| Keywords: | DFT B3LYP (CH3)3CO radical. |
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