INTERACTION POTENTIALS FOR DIMER AND TRIMER COMPLEXES WITH MOLECULAR NITROGEN

Molecular nitrogen is nonpolar and has a relatively small dipole polar izability, making for particularly weak intermolecular interactions. T he characterization of nitrogen interaction potentials is important fo r simulations, and in this study, we present an explicit model potenti al built around electrical interaction elements. The polarizability of nitrogen is found to be a small contributor to interaction in pure N2 clusters but is relatively more important in mixed clusters. The gene rally weak attachment of N2 to other species makes for a tendency to h ave attractive interactions at more than one site of the partner. In t he complex with water, for instance, nitrogen bonds at the oxygen and at the protons, and the potential surface exhibits low barriers for se veral interconversion processes. Likewise, nitrogen is predicted to at tach in two ways to acetylene.