Table 3.
Calculated data of the relevant states for compounds 6A, 7–10 and 15 using CAM-B3LYP functionals. The values in the fourth column are the rotationally averaged transition strengths in atomic units as obtained from the Dalton program (see Computational Details section). They are given here for the sake of reproducibility.[27] The values in the last column resemble the denominator in eq. 1 and have the dimension of an energy, and are reported in atomic units.
| Molecule state. |
λex [nm] |
Oscillator strength |
2PA strength 103 [a.u.] |
2PA cross section 103 [GM] |
1/(ωi−ω01) [a.u.] |
|---|---|---|---|---|---|
| 6a, 1PA-state, 1 A | 394 | 1.352 | 0.222 | 0.002 | −20.77 |
| 6a, 2PA-state, 2 A | 337 | 0.051 | 166.0 | 1.650 | - |
| 7, 1PA-state, 1 A | 340 | 1.227 | 0.023 | 0 | −18.7 |
| 7, 2PA-state, 3 A | 282 | 0.206 | 39.70 | 0.561 | - |
| 8, 1PA-state, 1 B | 359 | 1.456 | 0.037 | 0 | −20.01 |
| 8, 2PA-state, 1 A | 296 | 0.004 | 92.00 | 1.180 | - |
| 9, 2PA-state, 1 B | 359 | 0.005 | 0.042 | 0 | −19.72 |
| 9, 2PA-state, 1 A | 297 | 1.445 | 78.40 | 1.030 | - |
| 10, 1PA-state, 1 A | 347 | 1.347 | 0.032 | 0 | −19.51 |
| 10, 2PA-state, 5 A | 285 | 0.003 | 62.60 | 0.867 | - |
| 15, 1PA-state, 1 A | 405 | 1.621 | 0 | 0 | −20.86 |
| 15, 2PA-state, 2 A | 334 | 0 | 232.0 | 2.330 | - |