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Abstract
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.
Highlights
In dissociative recombination (DR), after electron (e−) capture, the products separate on neutral repulsive states
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
What are the implications of the current study for the calculation of DR cross sections for other molecular ions? I have shown that that a repulsive curve (C3 u) which at the energy of the v = 0 ion level is about 0.3 ao to smaller R from the inner turning point of that level cannot be neglected if one aims for an accurate v = 0 DR cross section
Summary
In dissociative recombination (DR), after electron (e−) capture, the products separate on neutral repulsive states. This approach will increase the number of relevant dissociative states compared to that which uses the ion turning points as the criterion. An example will be given which demonstrates the need for care when eliminating dissociative states because they have small electron capture widths. An example is given to demonstrate the selection issues relevant to the position of the dissociative curve. 4 followed by an Acknowledgment in Sect.
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