CAJ | 학술논문

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=27.652±6.688 kJ/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48.07 kJ/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．
의거LEPS,운용경전궤선래연구진동격발화전동격발대흡열반응　Sr+HF(SrF+H,ΔH0=27.652±6.688 kJ/mol적영향．계산결과표명，SrF산물적진동포거여격발무관,상대반응절면수팽당능량지증가이증가,당팽당능량증대도48.07 kJ/mol후,상대반응절면수팽당능량지증가이하강．계산결과기본부합실험결과．아문초보지탐토료차반응적동역학．
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,ΔH0=(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.