A comparative MRD-CI study of the electronic spectrum of linear and cyclic C8 clusters

Multi-reference configuration interaction MRD-CI calculations are performed to compute the vertical electronic spectrum of linear and cyclic C₈⁺ clusters. The electronic spectrum of the linear C₈⁺ isomer is dominated by the transition computed at 5.45 eV. The first dipole-allowed transition of linear C₈⁺ () is calculated at 1.69 eV, whereas several transitions are calculated with medium oscillator strengths between 2.30 and 5.14 eV. For the cyclic C₈⁺ form we computed important transitions at 1.83 and 4.20 eV. In addition, the first dipole-allowed transition of cyclic isomer is computed at 0.77 eV (). This transition should help to identify the cyclic C₈⁺ species since there are no dipole-allowed transitions of the linear isomer in this energy region.