Quasi-classical trajectory calculation of the chemical reaction Sr + CF3I

Abstract

In this paper, the dynamical properties of the product SrI, which is formed in the reaction Sr + CF3I, were studied by means of the quasi-classical trajectory method based on the extended London–Eyring–Polanyi–Sato potential energy surface. The vibrational distribution, rotational distribution, reaction cross section, and rotational alignment of the product SrI were calculated, and the mechanism of the title reaction has also been discussed. The calculated vibrational and rotational distributions show that their peak values are located at v = 23 and J = 110 at a collision energy of Ecol = 0.83 eV. These results are in good agreement with the results in Stolte’s experiment. And the results obtained in this paper also indicate that the reaction cross section increases with increasing collision energy (from 0.5 to 1.5 eV), whereas the product rotational alignment decreases.