转动激发对Sr+HF反应的影响

依据LEPS,运用经典轨线来研究吸能反应Sr+HF(v=1,J=1～3)→SrF+H,△Ho=(27.652±6.688)kJ/mo1.对于HF(J＝1～3)的每个转动能级,计算结果表明,SrF产物的振动能级分布是统计分布;并且,当增加HF的转动内部状态时,SrF的振动布居在v=0最大,然后随着v的增加很快单调下降.计算结果与实验结果相符,并讨论了此反应的势能面.

Effect of rotational excitationon the reaction of Sr + HF

Quasiclassical trajectory method (QCT) based on London - Polanyi - Sato (LEPS) potential energy surface has been used to investigate the effect of reagent rotational excitation on the endothermic reaction Sr + HF( v = 1, J = 1 - 3)→SrF + H, Ho = ( 26.752 + 6. 688) k J/mol. Internal state distributions of the product have been calculated. The results showed that for each initial HF rotational level ( J = 1 - 3), a nearly statistical distribution of product vibrational energy is obtained and the vibrational distribution peak at v= 0, decreasing monotonically thereafter, while increasing the initial rotational state of HF increases the population of the higher vibrational states of SrF product. The calculated results are in good agreement with experimental results. Implications of the results are discussed with regard to the potential energy surface to the reaction.