Theoretical studies on a possible synthesis reaction pathway on N 8 (C S ) clusters

The potential energy surfaces of N 8 clusters were investigated by density functional theory (DFT) and a possible synthesis reaction pathway for N 8 (C S ) 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 (N 5 + N 3 − , complex, C S ) to 2 (N 8 , C S ), 2 (N 8 , C S ) to 3 (N 8 , C S ), 3 (N 8 , C S ) to 4 (N 8 , D 2d ), and 4 (N 8 , D 2d ) to 5 (N 8 , C S ) reactions were predicted by the VTST theory. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1334–1339, 2001