Abstract
The dissociation of the hypothetical system N 6 into three N 2 molecules has been studied using multiconfigurational second order perturbation theory (CASSCF/CASPT2) aided by a preliminary study using the density functional (DFT) approach. A concerted transition state with C 2 symmetry has been found between the most stable linear diazide form of N 6 and three N 2 molecules. The computed barrier is 28.7 kcal/mol (CASPT2) and 17.4 kcal/mol (DFT), respectively.
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