Quasi-classical trajectory calculation of the chemical reaction Ba + m-C6H4ClCH3

Abstract

In this paper, the dynamical properties of the reaction between the Ba atom and m-C6H4ClCH3 have been studied using the quasi-classical trajectory method, based on the extended London–Eyring–Polanyi–Sato potential energy surface. The vibrational distribution, reaction cross section and product rotational alignment of the reaction Ba + m-C6H4ClCH3 have been calculated, and the reaction mechanism has also been discussed. When the collision energy equals 1.08 eV, the peak value of the vibrational distribution is located at v = 0 for the reaction Ba + m-C6H4ClCH3. This result agrees with experimental vibrational distribution. The calculated result of the reaction cross section increases with an increase of the collision energy from 0.6 to 1.3 eV. The calculated rotational alignment of the product greatly deviates from −0.5, which firstly decreases and then increases with the increasing collision energy.