Table 2 Calculated low-energy singlet excitation energies, wavelengths, and oscillator strengths (f) for CHA (P1) using TD-B3LYP/6-311G** level.
From: Understanding the decomposition reaction mechanism of chrysanthemic acid: a computational study
Type | Oscillator strength (f) | Wave length(nm) | Excitation energy (eV) | Coefficients | Contributions |
|---|---|---|---|---|---|
Singlet-1 | 0.195 | 335.88 | 5.912 | 0.655 | HOMO-1 - > LUMO |
| Â | Â | Â | Â | 0.445 | HOMO - > LUMO |
Singlet-2 | 0.0567 | 291.7 | 5.727 | 0.549 | HOMO-1 - > LUMO |
| Â | Â | Â | Â | 0.431 | HOMO - > LUMO |
Singlet-3 | 0.037 | 285.91 | 6.003 | 0.658 | HOMO-1 - > LUMO |