| 甲基肼自由基在高温燃烧分解反应下的非谐振效应 |
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| 作者单位： | 1. Department of Physics, Dalian Maritime University, Dalian 116026, Liaoning Province, P. R. China;2. Marine Engineering College, Dalian Maritime University, Dalian 116026, Liaoning Province, P. R. China |
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| 基金项目： | the Major Research Plan of the National Natural Science Foundation of China(91441132);Fundamental Research Funds for the Central Universities, China(3132016127);Fundamental Research Funds for the Central Universities, China(3132016326);Fundamental Research Funds for the Central Universities, China(3132016019) |
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| 摘 要： |
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| 关 键 词： | 非谐振效应 单分子反应 RRKM理论 速率常数 |
| 收稿时间： | 2017-04-24 |
Anharmonic Effect of the Decomposition Reaction in High-Temperature Combustion of Monomethylhydrazine Radicals |
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| Hong-Jing YU,Wen-Wen XIA,Li-Guo SONG,Yang DING,Yu HAO,Li-Qiang KANG,Xin-Xiang PAN,Li YAO. Anharmonic Effect of the Decomposition Reaction in High-Temperature Combustion of Monomethylhydrazine Radicals[J]. Acta Physico-Chimica Sinica, 2017, 33(11): 2207-2218. DOI: 10.3866/PKU.WHXB201705227 |
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| Authors: | Hong-Jing YU Wen-Wen XIA Li-Guo SONG Yang DING Yu HAO Li-Qiang KANG Xin-Xiang PAN Li YAO |
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| Affiliation: | 1. Department of Physics, Dalian Maritime University, Dalian 116026, Liaoning Province, P. R. China;2. Marine Engineering College, Dalian Maritime University, Dalian 116026, Liaoning Province, P. R. China |
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| Abstract: | In this work, the harmonic and anharmonic rate constants of the decomposition reaction of monomethylhydrazine (MMH) radicals have been calculated by using transition state (TS) and Rice-Ramsperger-Kassel-Marcus (RRKM) theories with either MP2 or B3LYP method at 6-311++G (3df, 2p) basis set, respectively. The reaction mechanism and anharmonic effect of the MMH radicals are studied in detail and both of the harmonic and anharmonic rate constants increase sharply with increasing temperature in the canonical system. In the microcanonical system, these constants also show sharp increase with the energies. Overall, the anharmonic effect becomes more pronounced with the increasing temperature or energy in the canonical and microcanonical systems, respectively. These results indicate that the anharmonic effect of the decomposition reaction of MMH radicals is quite significant and cannot be ignored. |
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| Keywords: | Anharmonic effect Unimolecular reaction RRKM theory Rate constant |
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