A DIATOMICS-IN-MOLECULES STUDY OF THE REACTION N++H-2-]NH++H

The diatomics-in-molecules method is used to design a model for the lowest 3A" potential-energy surfaces, with the intention of providing a framework in which to study the dynamics of the reaction N+ (3P(g)) + H-2 --> NH+ + H. This systematic approach to model construction comprises a search for a physically reasonable DIM basis, and an empirical adjustment that brings the model surfaces closer in line with accurate data. The final DIM model reflects qualitatively the complicated pattern of the true surfaces, but fails to yield quantitative agreement in all parts of the configuration space. Therefore, measures which should be taken to improve the model are discussed.