Semiclassical perturbation treatment of molecular charge exchange

Cross, R. J.
August 1991
Journal of Chemical Physics;8/1/1991, Vol. 95 Issue 3, p1900
Academic Journal
We develop two semiclassical perturbation approximations to treat the charge exchange between a molecular ion and its neutral counterpart. In one case we use a diabatic vibrational basis set appropriate to the dissociated species. The scattering is then treated using an exponential first-order perturbation theory. In the second case a vibrationally adiabatic basis set is used. Comparisons with exact results for O+2+O2 show that the adiabatic theory is the more accurate at 8 eV, but the two have comparable accuracy at 36 eV.


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