Theoretical Study on Mechanism and Kinetics of Reaction of O(P-3) with Propane
文献类型：期刊论文
| 作者 | Jing, Fu-qiang1,2; Cao, Jian-wei2; Liu, Xiao-jun1; Hu, Yu-feng1; Ma, Hai-tao2; Bian, Wen-sheng2,3 |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2016-08-01 |
| 卷号 | 29期号:4页码:430-436 |
| 关键词 | Reaction mechanism Thermal rate constant Variational transition state theory Isotope effect |
| 英文摘要 | The reaction of C3H8+O(P-3)-> C3H7+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geometry optimization is performed using the unrestricted second-order Moller-Plesset perturbation method and the single-point energy is computed using the coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations method. Results indicate that the main reaction channel is C3H8+O(P-3)-> i-C3H7+OH. Based upon the ab initio data, thermal rate constants are calculated using the variational transition state theory method with the temperature ranging from 298 K to 1000 K. These calculated rate constants are in better agreement with experiments than those reported in previous theoretical studies, and the branching ratios of the reaction are also calculated in the present work. Furthermore, the isotope effects of the title reaction are calculated and discussed. The present work reveals the reaction mechanism of hydrogen abstraction from propane involving reaction channel competitions is helpful for the understanding of propane combustion. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/35271]  |
| 专题 | 化学研究所_分子反应动力学实验室 |
| 作者单位 | 1.Beijing Jiaotong Univ, Key Lab Luminescence & Opt Informat, Minist Educ, Beijing 100044, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jing, Fu-qiang,Cao, Jian-wei,Liu, Xiao-jun,et al. Theoretical Study on Mechanism and Kinetics of Reaction of O(P-3) with Propane[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2016,29(4):430-436. |
| APA | Jing, Fu-qiang,Cao, Jian-wei,Liu, Xiao-jun,Hu, Yu-feng,Ma, Hai-tao,&Bian, Wen-sheng.(2016).Theoretical Study on Mechanism and Kinetics of Reaction of O(P-3) with Propane.CHINESE JOURNAL OF CHEMICAL PHYSICS,29(4),430-436. |
| MLA | Jing, Fu-qiang,et al."Theoretical Study on Mechanism and Kinetics of Reaction of O(P-3) with Propane".CHINESE JOURNAL OF CHEMICAL PHYSICS 29.4(2016):430-436. |
入库方式： OAI收割
来源：化学研究所
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