Quantum scattering calculation for reaction Br + H2 on two potential energy surfaces |
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Authors: | Wei‐Long Quan Ping‐Ying Tang Bi‐Yu Tang |
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Affiliation: | 1. Department of Physics, Lanzhou Jiaotong University, Gansu Province, 730070 People's Republic of China;2. Department of Physics, Xiangtan University, Hunan Province, 411105 People's Republic of China;3. Department of Physics, Xiangtan University, Hunan Province, 411105 People's Republic of ChinaDepartment of Physics, Xiangtan University, Hunan Province, 411105 People's Republic of China |
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Abstract: | Three‐dimensional time‐dependent quantum wave packet calculations have been carried out for Br + H2 on a new global ab initio and a semi‐empirical extended London–Eyring–Polanyi–Sato potential energy surface. It is shown that on the ab initio surface, the threshold energy is much lower, and the reaction probabilities, cross sections, and rate constants are much larger. The effects of the initial rovibrational excitation have also been studied. Comparison of rate constants with experimental measurement implies that the ab initio surface is more suitable for quantum dynamic calculation. The possible reasons and mechanism for the dynamical difference on the two PES are analyzed and discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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Keywords: | time‐dependent wave packet reaction cross section rate constant initial state excitation |
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