| O(3P)+HBr(DBr)反应的含时量子散射计算 |
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| 引用本文： | 左国平,唐壁玉,韩克利.O(3P)+HBr(DBr)反应的含时量子散射计算[J].物理化学学报,2005,21(9):1022-1027. |
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| 作者姓名： | 左国平 唐壁玉 韩克利 |
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| 作者单位： | Department of Physics, Xiangtan University, Xiangtan 411105; Institute of Modern Physics, Xiangtan University, Xiangtan 411105; Center for Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 |
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| 基金项目： | 湖南省教育厅科研基金（02A012）资助项目 |
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| 摘 要： | 基于LEPS势能面, 用三维含时量子波包法对O(3P)+HBr(DBr)反应进行了准确的动力学计算. 计算的结果表明, 振动激发对这个反应是有效的, 而转动激发在某一能量范围内具有方位效应. 计算得到了该反应的速率常数和反应截面, 速率常数kO+HBr的计算值同实验值符合得很好. 通过对相应结果的对比, 可以发现这个反应具有比较明显的同位素效应.
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| 关 键 词： | 含时量子波包法 速率常数 反应截面 |
| 收稿时间： | 2005-01-20 |
| 修稿时间： | 2005-03-09 |
Time-dependent Quantum Scattering Calculation of the O(3P)+HBr(DBr) Reaction |
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| ZUO,Guo-Ping,TANG,Bi-Yu,HAN,Ke-Li.Time-dependent Quantum Scattering Calculation of the O(3P)+HBr(DBr) Reaction[J].Acta Physico-Chimica Sinica,2005,21(9):1022-1027. |
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| Authors: | ZUO Guo-Ping TANG Bi-Yu HAN Ke-Li |
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| Institution: | Department of Physics, Xiangtan University, Xiangtan 411105; Institute of Modern Physics, Xiangtan University, Xiangtan 411105; Center for Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 |
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| Abstract: | An exact three-dimensional time-dependent quantum wave packet was employed to calculate the O(3P) +HBr(DBr) reaction using a generalized London-Ering-Polanyi-Sato(LEPS) potential energy surface. The results showed that vibrational excitation is effective for the reaction, and rotational excitation has an orientational effect in definite energy range. The rate constants and the reaction cross sections for the title reactions have been computed, the calculated rate constants ko+HBr agreed well with experimental data. By comparing with relevant results, it can be found that the kinetic isotopic effects of the reaction are relatively obvious. |
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| Keywords: | Time-dependent quantum wave packet Rate constants Reaction cross sections |
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