IR Spectra of Entrance and Exit Channels of Methane Molecule and Oxygen Atom Reaction at MP2 Theory

IR spectra of entrance and exit channels methane radical oxygen reaction are predicted in the ground state energy. Ab initio calculations at perturbation theory (MP2) with Dunning correction- consistent basis set (aug-cc-pVDZ) have been used. The structures, vibrational frequencies potential energy surface. Three van der Waals minima from three adiabatic surfaces channels. Vibration frequency 3209 cm-1 3212 C-H stretching structures while O-H is to be 3673 other channel. lowest structure channel has - 0.18 kJ/ mol minimum