摘要
应用扩展的LEPS势能面 (PES) ,对处于 (Ecol=12 .9kcal/mol,v=0 ,j=0 )和 (Ecol=1.8kcal/mol,v =1,j=0 )两种初始条件下的Sr+HF体系振动态分布函数P(v’ )和反应几率函数P(b)和平均转动能分布Pv(<Ecol(j)>)进行了准经典轨线 (QCT)计算 ,计算结果与实验及相关理论符合得很好 ,且能给予实验以合理的动力学解释 .
The quasiclassical trajectory method based on the extended LEPS potential energy surface has been employed here to investigate the reaction mechanism and features in the reaction Sr+HF→SrF+H at two reactional conditions (E col = 12.9 kcal/mol,v=0,j=0 and E col =1.8kcal/mol,v=1,j=0). We calculate the vibrational state distribution P(v) , the opacity function P(b) and the average rotational energy Pv(<E col (j)>) as well. The calculated results are in good agreement with the experimental data and give the experimental results reasonable dynamical interpretation.
出处
《河南师范大学学报（自然科学版）》
CAS
CSCD
2002年第1期35-38,共4页
Journal of Henan Normal University(Natural Science Edition)
基金
河南省自然科学基金 (0 1110 5 0 80 0 )
教育厅基金资助 (2 0 0 0 140 0 0 5 )
