Theoretical studies on a possible synthesis reaction pathway on N8 (CS) clusters

The potential energy surfaces of N8 clusters were investigated by density functional theory (DFT) and a possible synthesis reaction pathway for N8 (CS) was suggested. The species involved were fully optimized up to the B3LYP/6‐311+G* level of theory. Relative energies were further calculated at the QCISD/6‐311+G*//B3LYP/6‐311+G* level. The reaction rate constants of these steps from the 1 (N5+N3−, complex, CS) to 2 (N8, CS), 2 (N8, CS) to 3 (N8, CS), 3 (N8, CS) to 4 (N8, D2d), and 4 (N8, D2d) to 5 (N8, CS) reactions were predicted by the VTST theory. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1334–1339, 2001

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