Theoretical Studies of the Quasi-Bound Vibrational Levels in the B State of CH3
Consider the calculation of the oscillator strength of th B yielded by X electronic transition in CH3. The X state is strongly bound, but in the B state, CH3 is pre-dissociated by H atom tunneling through a potential energy barrier to form CH2+H. If we turn off pre-dissociation by making the potential outside of the barrier repulsive, the calculated 0-0 oscillator strength for CD3 from high quality ab initio potential and transition moment data along with accurate ro-vibrational wavefunctions is 0.0212, which is a factor of two greater than experiment. This discrepancy is largely due to the neglect of pre-dissociation. In this poster we explore techniques for including pre-dissociation in the calculations.