Quasiclassical Trajectory Study of Elementary Reaction Dynamics: F+IC1—Potential Energy Surface and Its Effect on the Energy Distribution of Products

Quasiclassical trajectory（QCT） method has been used to study the reaction of F atom with ICl（v=0,J=0）on an extended L.E.P.S. surface. The initial relative translational energy of the reaction is 0.033 eV. Time evolution of the internuclear distance and the angle of FICl during reaction process has been obtained. It is found that the frequency of bending vibration of the FICl complex is about 62cm^-1. The effect of different erergy surfaces with the same well depth on the product branch ratios and energy distributions has been studied. It is shown that the larger the gradient along the direction perpendicular to reaction coordinate in the exit valley, the more the average vibrational energy of products, and the less the average rotational and relative translational energy.