| Abstract
| - Molecules containing only nitrogen atoms have been extensively studied as possible candidates for high energydensity materials (HEDMs). An all-nitrogen molecule Nx can dissociate to N2 with the release of a largequantity of energy. To be a viable HEDM, a molecule must resist dissociation well enough to serve as astable fuel. Recent studies of acyclic N8 and N10 molecules suggest that these even-numbered molecules loseN2 too easily to be HEDMs. However, another study of acyclic N9 suggests that N9 may be stable enough.In the current study, the dissociation pathways of acyclic N9 and N11 are examined extensively by theoreticalcalculations to determine the stability of these acyclic odd-numbered Nx molecules. Dissociation barriers forN9 and N11 are calculated using Hartree−Fock (HF) theory, perturbation theory (MP2 and MP4), and coupled-cluster (CCSD and CCSD(T)) theory. The correlation-consistent basis sets of Dunning are employed. Theresults indicate that N9 and N11 can dissociate as easily as N8 and N10, thereby contradicting the previousconclusion regarding N9.
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