【摘要】 本文基于离子分子SH₂^-基态势能面,应用含时波包方法研究了反应S^-（²P）+H₂（¹∑_g⁺）→SH^-（¹∑）+H（²S）的动力学行为.给出了反应几率和积分截面随碰撞能的变化关系,结果表明,在讨论的所有碰撞能量范围内二者均存在显著的振荡结构.当初始转动量子数j=0,2,4,6,8,10和振动量子数v=0,1,2,3,4时,从总反应几率数值计算中可以看出,双原子H₂的振动激发和转动激发显著提高了反应活性.同时积分散射截面的理论值与前人的实验值相符合.更多还原

【Abstract】 The time-dependent wave packet propagation method was applied to investigate the dynamic behaviours of the reaction S-（²P）+H₂（¹Σ_g⁺）→SH-（¹Σ）+H（²S） based on the electronic ground state（²A′） potential energy surface of the SH₂^- ionic molecule. The collision energy dependent reaction probabilities and integral cross sections are obtained. The numerical results suggest that there are significant oscillation structures over all the studied range of the collision energies. The vibrational excitation and rotational excitation of the diatomic reagent H₂ promote the reactivity significantly as suggested by the numerical total reaction probabilities with the initial rotational quantum number of j=0, 2, 4, 6, 8, 10, and the vibrational quantum number v=0, 1, 2, 3, 4. The numerical integral cross sections are quite consistent with the experimental data reported in previous work.更多还原