| Semirigid vibrating rotor target model for atompolyatom reactions: Application to F+CH4→CH3+HF |
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| 作者姓名： | YAO Li |
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| 作者单位： | YAO Li Department of Physics，Dalian Maritime University，Dalian 116023，China |
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| 基金项目： | We express our gratitude to Prof. Hua Guo for his stimulating interest in our theoretical results and his useful comments. This work was supported by the National Natural Science Foundation of China （Grant No.20028304） and NKBRSF （National Key Basic Research Special Funds） （Grant No. 1999075302） as well as the Knowledge Innovation Program of the Chinese Academy of Sciences （Grant No. DICP K2001/E3）. |
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| 摘 要： | 1 Introduction The reaction of fluorine atom with methane F CH4 →HF CH3 has been the subject of extensive experi- mental and theoretical studies. The importance of the title reaction in atmosphere and combustion chemistry deserves more studies. The title…
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| 关 键 词： | SVRT TDWP 反应概率 截面 速度常数 CH4 CH3 势能表面 |
| 文章编号： | 10.1007/s11434-006-0802-4 |
| 收稿时间： | 2005-05-05 |
| 修稿时间： | 2005-05-052005-11-02 |
Semirigid vibrating rotor target model for atom-polyatom reactions: Application to F+CH4→CH3+HF |
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| YAO Li.Semirigid vibrating rotor target model for atom-polyatom reactions: Application to F+CH4→CH3+HF[J].Chinese Science Bulletin,2006,51(7):802-808. |
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| Authors: | Li Yao |
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| Institution: | (1) Department of Physics, Dalian Maritime University, Dalian, 116023, China |
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| Abstract: | The semirigid vibrating rotor target (SVRT) model for the polyatomic reaction has been applied to the reaction of F+CH4→HF+CH3. The time-dependent wave packet approach has also been used in the calculation. In the current study, reaction probability,
cross-section, and rate constant are calculated for the title reaction on the modified J1 (MJ1) potential energy surface (PES).
Numerical calculation shows oscillatory structures in the energy dependence of the calculated reaction probability. Those
structures are generally associated with broad dynamical resonance. They are almost washed-out in the energy dependence of
integral cross-sections due to summation over partial waves. The calculated rate constant is in good agreement with experimental
measurement. |
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| Keywords: | SVRT model TDWP method reaction probability cross-section rate constant MJ1 PES |
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