QUASI-CLASSICAL TRAJECTORY CALCULATION OF THE CHEMICAL REACTION Ca + CH3Br

摘要

The dynamical property of ground state CaBr formed in the reaction of Ca atom with CH3Br has been studied with the quasi-classical trajectory method based on a constructed extended London-Eyring-Polanyi-Sato potential energy surface. In this paper, we report state-to-state distributions in the reaction of Ca with CH3Br. They are vibrational distribution, rotational distribution, rotational alignments of the product CaBr, and reaction cross section, which are under detailed investigation. The vibrational distribution of CaBr clearly shows that the peak is located at nu = 8 at collision energy E-col = 12.22 kcal/mol. The calculated results also show that the peak value of rotational population of the product CaBr is located at J = 50 at collision energy 12.22 kcal/mol. The reaction cross section increases with the increasing collision energy from 0.15 to 0.53 eV. The product rotational alignments deviate slightly from -0.5 and increase while the collision energy of reagent increase. By comparing with the experimental data, it can be found that the theoretical results closely agree with the experimental ones.