Quasi-classical trajectory calculation of the chemical reaction Ca + CF3Br

Abstract

The dynamical properties of the product CaBr for the reaction Ca + CF3Br were studied with the quasi-classical trajectory method based on the extended London–Eyring–Polanyi–Sato potential energy surface. In this paper, the results, such as vibrational distribution, reaction cross section, and rotational alignment of the product CaBr, were calculated and the reaction mechanism has been discussed. The peak value of the vibrational distribution is located at around v = 3 when the collision energy equals 0.55 eV. The result obtained in this paper agrees well with the experimental vibrational result. The reaction cross section and the product rotational alignment all decrease with the increasing collision energy, which changes from 0.1 to 1.0 eV.