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Quantum Calculations On The Vibrational Predissociation Of Nebr2: Evidence For Continuum Resonances, Thomas Alex Stephenson, N. Halberstadt

Chemistry & Biochemistry Faculty Works

Quantum mechanical calculations on the vibrational predissociation dynamics of NeBr2 in the B electronic state have been performed and the results compared with both experimental data and other computational studies. For vibrational levels with v less than or equal to 20 we find that the vibrational state dependence of the predissociation lifetimes is in qualitative agreement with experimental measurements, as are the calculated Br-2 fragment rotational distributions. For higher vibrational levels, the B <-- X excitation profiles are well represented by a sum of two Lorentzian line shapes. We attribute this result to the presence of long-lived resonances in the dissociative continuum that are reminiscent of long-lived dissociative trajectories in previous classical studies of NeBr2. (C) 2000 American Institute of Physics. [S0021-9606(00)00205-1].