Potential energy surfaces for dissociation reactions of high-energy isomers of N2O2

The kinetic stability with respect to dissociation to two NO molecules was studied for several high-energy isomers of N2O2 using multiconfigurational wave functions. All of these isomers are 50-80 kcal/mol higher in energy than 2NO. Three N2O2 isomers (a four-membered D-2h isomer, a planar C-2v isomer, and a bicyclic C-2v isomer) are found to be kinetically stable: the estimated barriers to dissociation are about 40 kcal/mol for the D-2h isomer and about 20 kcal/mol for each of the other two isomers. Reaction paths for their dissociation were determined using the intrinsic reaction coordinate method and multiconfigurational wave functions.