G. Chaban et al., POTENTIAL-ENERGY SURFACES FOR DISSOCIATION REACTIONS OF HIGH-ENERGY ISOMERS OF N2O2, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(23), 1997, pp. 4283-4289
The kinetic stability with respect to dissociation to two NO molecules
was studied for several high-energy isomers of N2O2 using multiconfig
urational wave functions. All of these isomers are 50-80 kcal/mol high
er 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 ki
netically 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 oth
er two isomers. Reaction paths for their dissociation were determined
using the intrinsic reaction coordinate method and multiconfigurationa
l wave functions.