Some remarks on the selection of exit channels in the theoretical description of dissociative recombination
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Published online: 29 January 2015
The need for the careful selection of dissociative routes for inclusion in the theoretical calculation of accurate dissociative recombination (DR) cross sections and rate constants is discussed. For total energies corresponding to the sum of the “free” electron energy plus the ion vibrational energy, all neutral diabatic curves that fall between or near the turning points of the highest Rydberg vibrational levels with the same electronic symmetry need to be included in the calculation. This is especially the case if there are several dissociative routes of the same electronic symmetry that satisfy this criterion. Also, care must be exercised in the exclusion of dissociative routes having relatively small electron capture widths. Examples from theoretical studies of the dissociative recombination (DR) of N2+ are used as illustrations.
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