【摘要】 依据LEPS ,运用经典轨线来研究振动激发和转动激发对吸热反应　Sr+HF(SrF +H ,ΔH0 =2 7.6 5 2±6 .6 88kJ/mol的影响 .计算结果表明 ,SrF产物的振动布居与激发无关 ,相对反应截面随碰撞能量地增加而增加 ,当碰撞能量增大到 48.0 7kJ/mol后 ,相对反应截面随碰撞能量地增加而下降 .计算结果基本符合实验结果 .我们初步地探讨了此反应的动力学 .更多还原

【Abstract】 Quasiclassical trajectory method (QCT) based on the London-Eyring-Polanyi-Sato (LEPS) potential energy surface has been used to investigate the effect of reagent vibrational excitation and translational excitation on the endothermic reaction Sr+HF→SrF+H, ΔH 0 =(26.752±6.688) kJ/mol. The calculated results show the SrF vibrational distributions are quite similar irrespective of whether the reagent energy is in translation or in vibration. The relative cross section increases with collision energy to about 48.07 kJ/mol and then levels off. The calculated results are in good agreement with experimental results. Moreover, The dynamics on the reaction is initially discussed.更多还原