【摘要】 基于新的势能面,运用半刚性振动转子靶(semirigidvibrating rotor target)模型和含时波包法对O(3P)+CH4→OH+CH3反应体系进行含时量子动力学计算,给出反应过程中体系的振动、转动及空间立体效应对该反应的反应几率和反应阈能的影响,并计算了基态的总散射截面和热速率常数。更多还原

【Abstract】 The semirigid vibrating rotor target(SVRT) model is applied to study the reaction of O(3P)+CH4→OH+CH3 using the time-dependent wave-packet method based on the new potential energy surface.We investigate the influence of vibrational and rotational excitation on the reaction probability and reaction threshold as well as of the spatial steric effect for the title reaction.We also calculate the total cross-section and the rate constant for the ground state.更多还原