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Citation: YU Hong-Jing, XIA Wen-Wen, SONG Li-Guo, DING Yang, HAO Yu, KANG Li-Qiang, PAN Xin-Xiang, YAO Li. 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 shu

Anharmonic Effect of the Decomposition Reaction in High-Temperature Combustion of Monomethylhydrazine Radicals

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

Received Date: 24 April 2017
Revised Date: 17 May 2017

Fund Project: The project was supported by the Major Research Plan of the National Natural Science Foundation of China (91441132) and Fundamental Research Funds for the Central Universities, China (3132016127, 3132016326, 3132016019).

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.
- Anharmonic effect,
- Unimolecular reaction,
- RRKM theory,
- Rate constant
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