转动激发对Sr+HF反应的影响(英文)  

Effect of rotational excitation on the reaction of Sr+HF

作　　者：蔡孟秋[1] 唐碧玉[1] 杨国伟[1] 杨益民[1] 

机构地区：[1]湘潭大学物理系湘潭,411105

出　　处：《湘潭大学自然科学学报》2000年第4期126-130,共5页Natural Science Journal of Xiangtan University

基　　金：国家自然科学基金资助项目

摘　　要：依据LEPS ,运用经典轨线来研究吸能反应Sr +HF(ν =1,J =1～ 3)→SrF +H ,△H0 =(2 7.6 5 2± 6 .6 88)kJ mol.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ν =0最大 ,然后随着ν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 .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,△H 0=(26.752±6.688)kJ?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 exper imental results.Implications of the results are discussed with regard to the potential energy surface to the reaction.

关 键 词：经典轨线 PES势能面 转动激发 统计分布 

分 类 号：O614.232.4[理学—无机化学] O48[理学—化学]