THE COVALENTLY BOUND N3O2 MOLECULE - 2 POSSIBLE ISOMERS

Density functional theory has been applied to investigate the possibil ity of the existence of the neutral N3O2 molecule. Two isomers (cyclic and open ONNNO) are found to be minima on the potential energy hypers urface at the local level of theory. The cyclic structure represents a minimum with the nonlocal functionals as well, while the open form is predicted to be a transition state with one of the applied nonlocal f unctionals. The open isomer lies about 20 kcal/mol lower in energy tha n the cyclic molecule, but both isomers are thermodynamically unstable with respect to NO + N2O and N-2 + NO2. The calculated equilibrium ge ometries, vibrational frequencies and bond orders suggest that both is omers are covalently bound structures.