Quantum instanton calculation of rate constant for CH4 OH &rarr CH3 H2O reaction: Torsional anharmonicity and kinetic isotope effect | |
Wang, Wenji ; Zhao, Yi ; Zhao Y(赵仪) | |
刊名 | http://dx.doi.org/10.1063/1.4768874
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2012 | |
关键词 | Carrier mobility Energy barriers Free energy Isotopes Quantum electronics |
英文摘要 | Thermal rate constants for the title reaction are calculated by using the quantum instanton approximation within the full dimensional Cartesian coordinates. The results reveal that the quantum effect is remarkable for the reaction at both low and high temperatures, and the obtained rates are in good agreement with experimental measurements at high temperatures. Compared to the harmonic approximation, the torsional anharmonic effect of the internal rotation has a little influence on the rates at low temperatures, however, it enhances the rate by about 20% at 1000 K. In addition, the free energy barriers for the isotopic reactions and the temperature dependence of kinetic isotope effects are also investigated. Generally speaking, for the title reaction, the replacement of OH with OD will reduce the free energy barrier, while substituting D for H (connected to C) will increase the free energy barrier. 漏 2012 American Institute of Physics. |
语种 | 英语 |
出版者 | American Institute of Physics |
内容类型 | 期刊论文 |
源URL | [http://dspace.xmu.edu.cn/handle/2288/89618] ![]() |
专题 | 化学化工-已发表论文 |
推荐引用方式 GB/T 7714 | Wang, Wenji,Zhao, Yi,Zhao Y. Quantum instanton calculation of rate constant for CH4 OH &rarr CH3 H2O reaction: Torsional anharmonicity and kinetic isotope effect[J]. http://dx.doi.org/10.1063/1.4768874,2012. |
APA | Wang, Wenji,Zhao, Yi,&赵仪.(2012).Quantum instanton calculation of rate constant for CH4 OH &rarr CH3 H2O reaction: Torsional anharmonicity and kinetic isotope effect.http://dx.doi.org/10.1063/1.4768874. |
MLA | Wang, Wenji,et al."Quantum instanton calculation of rate constant for CH4 OH &rarr CH3 H2O reaction: Torsional anharmonicity and kinetic isotope effect".http://dx.doi.org/10.1063/1.4768874 (2012). |
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