3-DIMENSIONAL QUANTUM-MECHANICAL TREATMENT OF THE REACTION NE-2(+)-]NEH++H(H)

In this Letter are presented three-dimensional quantum mechanical cros s sections for the title reaction, as calculated for the ab initio pot ential energy surface of Urban, Jaquet, and Staemmler. The calculation s were done within the coupled-states approximation. It is shown that not only are the J=0 probabilities affected by numerous sharp resonanc es but even the energy-dependent cross sections, for which such resona nces are expected to be smoothed out, are characterized by a rich reso nance structure. This is the first time that such oscillatory integral cross sections have been obtained for a chemical exchange process. Fr om comparison with quasi-classical-trajectory results, it is shown tha t the reaction is dominated by quantum effects to the extent that the quasi-classical-trajectory calculations sometimes become irrelevant.