An ab initio potential surface for the reaction N++ H2? NH++ H

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Abstract
Ab initio configuration interaction calculations using Dunning's gaussian basis set are reported for the potential energy surface for the reaction N++ H2→ NH++ H. For the collinear approach of N+ to H2 the 3Σ– surface has a shallow minimum and the 3Π surface is repulsive. For C2v geometries the 3B2 surface is strongly repulsive and the 3A2 surface has a shallow minimum. The 3B1 surface has a deep well which is not adiabatically accessible at low relative energies. An avoided crossing in Cs symmetry between the 3A″ surfaces correlating with the 3A2 and 3B1 surfaces gives an adiabatic route to the deep potential well, but trajectory hopping is thought to be significant except at the lowest relative energies. Preliminary work on the fitting of an analytic function to attractive surfaces is discussed.