Ab initio MO studies on the potential energy surface of the methyl chloride radical anion

Ab initio molecular orbital calculations were performed to examine the potential energy surface of the methyl chloride radical anion. The calculated optimized structures of the anion at different levels of theory indicated a shallow least energy point within the C3v symmetry when dynamical corrrelation effects are considered. A nearly C3v path where the symmetry is retained to the large C-Cl bond distance region was a suggested dissociation route. Another route was a transformation of the C3v structure to C2v by CH3 rocking deformation.