Table 2.
Excitation transitions energies of photosynthetic prebiotic kernel (1) which contains a 1,4-bis(N,N-dimethylamino)naphthalene covalently bonded to an 8-oxo-guanine, a SQ molecule covalently bonded to an 8-oxo-guanine::cytosine supermolecule, a pFA molecule, and 50 water molecules
| Excited state # | Individual transitions HOMO-m → LUMO + n |
Weight of individual transition | Energy (eV) | Wavelength (nm) | Oscillator strength (arbitrary units) |
|---|---|---|---|---|---|
| 49 | HOMO-23 → LUMO + 1 | 0.0250 | 2.616 | 474.0 | 1.41427 |
| HOMO-21 → LUMO | 0.0163 | ||||
| HOMO-20 → LUMO | 0.0451 | ||||
| HOMO-19 → LUMO + 1 | 0.1073 | ||||
| HOMO-17 → LUMO + 1 | 0.2716 | ||||
| HOMO-16 → LUMO + 1 | 0.0419 | ||||
| HOMO-3 → LUMO + 1 | 0.0248 | ||||
| HOMO → LUMO + 1 | 0.3698 | ||||
| 27 | HOMO-14 → LUMO | 0.8423 | 2.32 | 535.4 | 0.00001 |
| HOMO-15 → LUMO | 0.1576 | ||||
| 29 | HOMO-14 → LUMO | 0.1557 | 2.32 | 534.2 | 0.00165 |
| HOMO-15 → LUMO | 0.8356 | ||||
| 45 | HOMO → LUMO + 1 | 0.1014 | 2.569 | 482.5 | 0.36883 |
| HOMO-8 → LUMO + 1 | 0.0130 | ||||
| HOMO-16 → LUMO + 1 | 0.7899 | ||||
| HOMO-17 → LUMO + 1 | 0.0536 | ||||
| HOMO-19 → LUMO + 1 | 0.0114 | ||||
| 47 | HOMO → LUMO + 1 | 0.1149 | 2.586 | 479.5 | 0.43249 |
| HOMO-8 → LUMO + 1 | 0.0229 | ||||
| HOMO-16 → LUMO + 1 | 0.1633 | ||||
| HOMO-17 → LUMO + 1 | 0.6391 | ||||
| HOMO-19 → LUMO + 1 | 0.0181 |
The energies were calculated using the TD DFT revPBE method with the 6-31G* basis set in the ORCA program package. The weight of the individual excitations are given if larger than 0.01