Table 2. Calculated and experimental exciton widths for the three investigated systems at room temperature and shift of k ± 1 exciton energy with respect to HL–LH2. The calculated values reported in square parenthesis are obtained with the inclusion of CT states. The exciton width is the difference between the ±8 and ±1 states of the 18-meric ring. The experimental exciton width for HL–LH2 is from ref. 52. All values are in cm–1.
|
|
Exciton width | Shift | |
| HL–LH2 | Calc | 1098 [1179] | — |
| Exp | 1259 | — | |
| LL–LH2 | Calc | 856 [899] | 277 [312] |
| Exp | N.A. | 501 | |
| HM–PucD | Calc | 842 [888] | 352 [386] |
| Exp | N.A. | 806 | |