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 B3L YP/6-311+G* level of theory. Relative energies were further calculated at t he QCISD/6-311+G*//B3LYP/6-311+G* level. The reaction rate constants of the se 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. (C) 2001 John Wiley & Sons, Inc.