SACM/CT Study of Product Energy Distributions in the Dissociation of n-Propylbenzene Cations

摘要

The distribution of translational,rotational,and vibrational energies in the fragments (benzylium ions and ethyl radicals) of the dissociation of n-propylbenzene cations has been determined by statistical adiabatic channel model/classical trajectory (SACM/CT) calculations.The reaction was treated by CT calculations of capture processes for transitional modes,starting with specified fragment energies.A short-range valence/long-range ion-induced dipole potential model for the transitional modes was employed.The derived distributions approach the results from phase space theory (PST) at small energies and angular momenta.At larger energies and angular momenta,the shapes of the distribution functions remain similar to those from PST;however,the average translational,rotational,and vibrational energies of the fragments increasingly differ from PST predictions.The present results are consistent with separate SACM/CT calculations on the same potential of specific rate constants k(E,J) and thermally averaged rate constants kappa_x(T) of the dissociation/recombination reaction.