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• W1968200178 abstract "A theoretical study on the decomposition pathways of N7+ and N7- clusters with low spin has been carried out on the basis of ab initio molecular orbital theory and density functional methods. Transition states of dissociation processes were found and characterized on the MP2/6-31(+)G(d) and B3LYP/6-31(+)G(d) potential energy surfaces (PES). Relative energies were further calculated using a basis set extrapolation similar to the G2(MP2) method for the MP2/6-31(+)G(d) optimized geometries. B3LYP/6-311+G(3df, 2p) single-point energy corrections were performed using the B3LYP/6-31(+)G(d) geometries. The present study shows that the elimination of two N2 in the open-chain anion N7- (C2) is a concerted process, whereas in the open-chain cation N7+ (C2v), it is stepwise due to the existence of stable linear N5+. The decomposition pathway of the cyclic anion N7- (Cs) was also investigated at the above levels. The computed results suggest that the N7 ions do not seem to be stable enough as a metastable species in a practical sense." @default.
• W1968200178 created "2016-06-24" @default.
• W1968200178 creator A5041689322 @default.
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• W1968200178 date "2002-05-25" @default.
• W1968200178 modified "2023-10-16" @default.
• W1968200178 title "A Theoretical Study on Decomposition Pathways of N₇⁺ and N₇^- Clusters" @default.
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• W1968200178 doi "https://doi.org/10.1021/jp014402k" @default.
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