| Quantum Wave Packet Studies on F ＋ HBr Reaction |
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| 作者姓名： | QUAN Wei-long TANG Ping-ying TANG Bi-yu HAN Ke-li |
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| 作者单位： | QUAN Wei-long~ 1，2，TANG Ping-ying~ 1，TANG Bi-yu~ 1** and HAN Ke-li~ 3 1. Department of Physics，Institute of Modern Physics，Xiangtan University，Xiangtan 411105，P. R. China; 2. School of Mathematics and Physics，Lanzhou Jiaotong University，Lanzhou 730070，P. R. China; 3. Center for Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics，Dalian Institute of Chemical Physics，Chinese Academy of Sciences，Dalian 116023，P.R. China |
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| 基金项目： | Supported by the 0pen Project Program of Key Laboratory of Advanced Materials ＆ Rheological Properties, Ministry of Education, China（No. KF0504）.Acknowledgments The authors are grateful to Professor John. Z. H. Zhang for his valuable suggestion and helpful discussion, and we also thank Avigdor Persky for providing the parameter of PES. |
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| 摘 要： | IntroductionA series of reactions of fluorine atoms with hydro-gen halidesF HCl HF Cl (1)(ΔH—00=-137·10 kJ/mol)F HBr HF Br (2)(ΔH—00=-202·73 kJ/mol)F HI HF I (3)(ΔH—00= -270·45 kJ/mol)belongs to the prototypical heavy-light-heavy reactionsa
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| 关 键 词： | F＋HBr反应 量子波包 反应截面 速度常数 HF化学激光器 |
| 收稿时间： | 2006-02-20 |
Quantum Wave Packet Studies on F+HBr Reaction |
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| QUAN Wei-long TANG Ping-ying TANG Bi-yu HAN Ke-li.Quantum Wave Packet Studies on F+HBr Reaction[J].Chemical Research in Chinese University,2007,23(1):96-100. |
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| Authors: | QUAN Wei-long TANG Ping-ying TANG Bi-yu HAN Ke-li |
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| Institution: | 1. Department of Physics, Institute of Modern Physics, Xiangtan University, Xiangtan 411105, P. R. China;2. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, P. R. China;3. Center for Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China |
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| Abstract: | Time-dependent quantum wave packet calculations were carried out for the F HBr reaction on the latest London-Erying-Polanyi-Sato potential energy surface constructed by Persky et al. The calculated reaction probabilities dramatically increase near the zero collision energy and then slightly decrease with increasing collision energy, which corresponds well to the behavior of a barrierless reaction. The effects of reagent HBr excitation were examined, it is shown that both the vibrational and the rotational excitations of reagent HBr have a negative effect on the reactivity of F HBr. The integral cross-section for the ground state of the reagent HBr decreases at a low collision energy and then becomes plat with increasing collision energy, which is reasonable for the feasibility of such an exothermal reaction. The rate constant that was obtained is slightly higher than that obtained in the quasi-classical trajectory calculation. |
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| Keywords: | Barrierless reaction Reaction cross-section Rate constant Ro-vibrational excitation |
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