Time-Dependent Quantum Dynamics of T+CH4 → CH3+HT Reaction
BAI Li-Hua1, ZHANG Jing-Tao1, ZHANG Qing-Gang2, XU Zhi-Zhan1
1Laboratory for High Intensity Optics, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800
2Department of Physics, Shandong Normal University, Jinan 250014
Time-Dependent Quantum Dynamics of T+CH4 → CH3+HT Reaction
BAI Li-Hua1;ZHANG Jing-Tao1;ZHANG Qing-Gang2;XU Zhi-Zhan1
1Laboratory for High Intensity Optics, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800
2Department of Physics, Shandong Normal University, Jinan 250014
Abstract： Reaction probability, cross section and rate constant are studied for polyatomic reaction T+CH4 → CH3+HT using the semirigid vibrating rotor target (SVRT) model. The numerical calculation for the reaction system is carried out using the time-dependent wavepacket method, and the wavepacket is propagated by the split-operator method. The calculation exhibits a variety of features that can be used for comparison with future experimental investigations. The reaction probability as a function of the translational energy shows slight oscillatory structures, similar to those observed in H abstraction reactions H+H2 and H+CH4. The comparisons with the H+CH4 reaction are described.
2004, Vol. 21 
