INTERACTION POTENTIALS FOR DIMER AND TRIMER COMPLEXES WITH MOLECULAR NITROGEN

Molecular nitrogen is nonpolar and has a relatively small dipole polarizability, making for particularly weak intermolecular interactions. The characterization of nitrogen interaction potentials is important for simulations, and in this study, we present an explicit model potential 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 generally weak attachment of N2 to other species makes for a tendency to have attractive interactions at more than one site of the partner. In the complex with water, for instance, nitrogen bonds at the oxygen and at the protons, and the potential surface exhibits low barriers for several interconversion processes. Likewise, nitrogen is predicted to attach in two ways to acetylene.