Quasiclassical calculation of the chemical reaction Sr+HF

Abstract

The quasiclassical trajectory method based on the extended London–Eyring–Polanyi–Sato potential energy surface has been used to investigate the effect of reagent vibrational excitation, translational excitation and rotational excitation on the endothermic reaction Sr+HF( v, j)→SrF( v ′)+ H, ΔH=6.4±1.6 kcal/mol. The calculated results show that 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 11.5 kcal/mol and then levels off. The calculated product internal state distributions show that for each initial HF rotational level ( v=1, j=1 , 2, and 3), a nearly statistical distribution of product vibration 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 vibration states of SrF product. The calculated results are in good agreement with experimental results. Moreover, the dynamics on the reaction has been discussed.