FEATURES OF THE POTENTIAL-ENERGY SURFACE FOR THE CH3+O2 REACTION CHANNELS

The potential energy surface for the reaction between methyl radical a nd molecular oxygen, which yields both CH3O + O and CH2O + OH, was stu died theoretically by using post-HF correlated methods with a double-z eta plus polarization basis set. Appropriate minima and transition sta tes were located at the UMP2 level of theory and correlation effects o n the energetics were determined by single-point MP4 and QCISD (T) cal culations at the UMP2 stationary points.