| 丙烷与O(3P)反应机理和动力学的理论研究 |
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| 引用本文： | 荆富强,曹剑炜,刘小君,胡煜峰,马海涛,边文生.丙烷与O(3P)反应机理和动力学的理论研究[J].化学物理学报,2016,29(4):430-436. |
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| 作者姓名： | 荆富强 曹剑炜 刘小君 胡煜峰 马海涛 边文生 |
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| 作者单位： | 北京交通大学光电子技术研究所, 发光与光信息技术教育部重点实验室, 北京 100044;中国科学院化学研究所, 北京分子科学国家实验室, 北京 100190,中国科学院化学研究所, 北京分子科学国家实验室, 北京 100190,北京交通大学光电子技术研究所, 发光与光信息技术教育部重点实验室, 北京 100044,北京交通大学光电子技术研究所, 发光与光信息技术教育部重点实验室, 北京 100044,中国科学院化学研究所, 北京分子科学国家实验室, 北京 100190,中国科学院化学研究所, 北京分子科学国家实验室, 北京 100190;中国科学院大学, 北京 100049 |
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| 基金项目： | This work is supported by the Chinese Min-istry of Science and Technology (No.2013CB834601), and the National Natural Science Foundation of China (No.21303217 and No.21473218), and Insti-tute of Chemistry, Chinese Academy of Sciences (No.20140160). |
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| 摘 要： | The reaction of C3H8+O(3P)→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 Møller-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(3P)→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 under-standing of propane combustion.
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| 关 键 词： | 反应机理 热速率常数 变分过渡态理论 同位素效应 |
| 收稿时间： | 3/7/2016 12:00:00 AM |
| 修稿时间： | 2016/4/29 0:00:00 |
Theoretical Study on Mechanism and Kinetics of Reaction of O(3P) with Propane |
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| Fu-qiang Jing,Jian-wei Cao,Xiao-jun Liu,Yu-feng Hu,Hai-tao Ma and Wen-sheng Bian.Theoretical Study on Mechanism and Kinetics of Reaction of O(3P) with Propane[J].Chinese Journal of Chemical Physics,2016,29(4):430-436. |
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| Authors: | Fu-qiang Jing Jian-wei Cao Xiao-jun Liu Yu-feng Hu Hai-tao Ma and Wen-sheng Bian |
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| Institution: | Key Laboratory of Luminescence and Optical Information, Ministry of Education, Beijing Jiaotong University, Beijing 100044, China;Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China,Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China,Key Laboratory of Luminescence and Optical Information, Ministry of Education, Beijing Jiaotong University, Beijing 100044, China,Key Laboratory of Luminescence and Optical Information, Ministry of Education, Beijing Jiaotong University, Beijing 100044, China,Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China and Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;University of Chinese Academy of Sciences, Beijing 100049, China |
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| Abstract: | |
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| Keywords: | Reaction mechanism Thermal rate constant Variational transition state theory Isotope effect |
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