Table 3. Computed Nature, Excitation Energies (ΔE, in eV), Oscillator Strengths (f), and Electric Dipole Moments (μ, in D) for the Lowest Electronic States in Phenylalanine.
state | nature | ΔECASPT2 | f | μ |
---|---|---|---|---|
S0 | 85.8%... | ... | ... | 4.85 |
S1 | 67.2% πr πr* | 4.66 (4.64)27 | 0.000053 | 4.92 |
S2 | 71.6% nCOπCO* | 5.62 | 0.00186 | 3.67 |
S3 | 78.3% πr πr* | 5.67 | 0.00265 | 4.35 |
S4 | 80.4% πr πr* | 6.12 | 0.784 | 4.64 |