Quasi-classical trajectory calculation of the chemical reaction Sr+CH 3Br

Abstract

In this paper, we carried out the calculations to study the dynamics properties of Sr+CH 3Br reaction system by using quasi-classical trajectory (QCT) method, based on the extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES). We have obtained the vibrational distribution, rotational distribution, reaction cross section and the product rotational alignments. The calculated rotational alignments are in good agreement with the experimental ones [3]. When the collision energy is 0.57 eV, the peak values of the vibrational and rotational distributions are located at v = 7 and j = 70 , respectively. The reaction cross sections decrease with the increasing collision energy when the collision energy changes from 0.1 to 1.0 eV.