Theoretical characterization of tetrahedral N4

Results are reported from ab initio theoretical calculations of the structure and energetics of tetrahedral N4. The theoretical basis and implementation of the computations are reviewed, and the results are presented in tables. It is found that a tetrahedral N4 molecule has energy 186 kcal/mole greater than that of two N2 molecules, with a 61-kcal/mole barrier between the two species. Brief consideration is given to the possible use of N4 (should a process for synthesizing it be developed) as a high-energy-density fuel for supersonic transport aircraft.