Modeling of synthesis and dissociation of the N4 nitrogen cluster of D2H symmetry

Within the framework of multi-configurational self-consistent field (MCSCF) approximation, the ground and excited states of the N₄(D_2H) cluster of N₂ molecules are modeled from different initial states. The potential barriers to the cluster formation and dissociation are calculated. Investigations of the N₄(D_2H) electronic spectrum demonstrate that the most promising method of forming nitrogen nanostructures is compression of the excited triplet N₂ molecules.