Analytical potential energy surfaces for the four-center elimination reaction of HCl from 1,1-dichloroethylene: Translational energy release from classical trajectory studies

초록

Analytical potential energy surfaces have been constructed for the four-center elimination of HCl from 1,1-dichloroethylene. The potential functions are Morse-type functions which are modified by appropriate switching and attenuating functions with adjustable parameters. The parameters have been found by fitting the calculated vibrational frequencies, reaction endothermicity, equlibrium geometries of the reactant and products to those of experiments and ab initio calculations. The translational energy release obtained from classical trajectory calculations on this surface is in good agreement with the experiment.