Abstract
A time-dependent wave packet approach is presented for the quantum dynamics study of the AB+CDE reaction system for zero total angular momentum. A seven-degree-of-freedom calculation is employed to study the chemical reaction of H2+C2H→H+C2H2 by treating C2H as a linear molecule. Initial state selected reaction probabilities are presented for various initial rovibrational states. This study shows that the vibrational excitation of H2 enhances the reaction probability, whereas the excitation of C2H has only a small effect on the reactivity. An integral cross section is also reported for the initial ground states of H2 and C2H. The theoretical and experimental results agree with each other very well when the calculated seven-dimensional results are adjusted to account for the lower transition state barrier heights found in recent ab initio calculations.
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