Potential Energy Surfaces for Ion-Molecule Reactions: Summary of the Panel Discussion

Abstract

An introductory background lecture on symmetry and spin restrictions and quantum chemical computational techniques for potential energy surfaces of ion-molecule reactions was presented by Joyce J. Kaufman. Symmetry restrictions for both. L-S and j-j coupling were outlined and the concept she had previously introduced of carrying extra “ghost” pseudosymmetry information for lower symmetry intermediates(1–3)was described and examples of its usefulness in interpreting and predicting ion-neutral and neutral- neutral reactions were given. The various ab-initio and other computational procedures for potential energy surfaces were described and their relative merits evaluated. This was followed by a presentation by D.M. Hirst on ab-initio configuration interaction calculations of potential energy surfaces for triplet states of NH 2 + (4). J.J. Leventhal discussed some of his recent results on spin-conservation or apparent non-conservation in ion-neutral reactions observed by collision produced luminescence in a crossed beam apparatus(5).