THE N-4 MOLECULE AND ITS METASTABILITY

Ab initio calculations have been used to locate optimal structures for the ground states of N2, tetrahedral N4, and the probable transition state for the dissociation of N4 to two N2 using a variety of basis sets and Møller-Plesset perturbation theory through fourth order. The energy of formation of N4 from two N2 is calculated to be 814 kJ/mol, and the barrier for the dissociation of N4 through a transition state of D2d symmetry is found to be 315 kJ/mol. © 1990 American Chemical Society.