Abstract
We consider the effect of coupling in a model, two mathematical dimension isomerization reaction. The isomerization is described by a symmetric double well potential and the other degree of freedom is a harmonic bond. The time evolution of the reaction is studied in detail by a variety of quantum and classical mechanical methods. We consider first and second order quantum perturbation theory, self-consistent field theory, self-consistent field-configuration interaction theory, and vibrationally adiabatic theory. Classically, we consider exact trajectories and approximate ones based on a quantized vibrationally adiabatic theory. The effect of vibrational excitation of the harmonic degree of freedom on the isomerization rate is investigated as is the extent to which quantum and classical descriptions of this effect differ. We point out two quantum effects in this model system and note that one is due to the coupling between the two degrees of freedom. This effect has not been previously reported; however, it could be a general feature of state selected isomerization reactions.
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