Table 2. Comparison of Excitation Energies (ϵ, in eV), Components of the Transition Dipole Moment (μx, μy, μz, in Å), and Oscillator Strength (fosc) for Molecules in Benzaldehyde Dimers with Different Separations R (in Å) along the z Axis.
| R | ϵ | μx | μy | μz | fosc |
|---|---|---|---|---|---|
| 4 | 4.85 | –0.0128 | –0.5974 | 0.0722 | 0.1537 |
| 4.82 | –0.0102 | –0.5994 | 0.0963 | 0.1556 | |
| 6 | 4.81 | 0.0088 | 0.6651 | –0.0897 | 0.1896 |
| 4.81 | 0.0071 | 0.6678 | –0.0902 | 0.1911 | |
| 8 | 4.80 | –0.0063 | –0.6930 | 0.0924 | 0.2053 |
| 4.80 | –0.0059 | –0.6934 | 0.0919 | 0.2055 | |
| 10 | 4.79 | 0.0051 | 0.7048 | –0.0928 | 0.2118 |
| 4.79 | –0.0052 | –0.7050 | 0.0924 | 0.2119 | |
| 12 | 4.79 | –0.0049 | –0.7105 | 0.0929 | 0.2152 |
| 4.79 | –0.0049 | –0.7103 | 0.0927 | 0.2151 | |
| 16 | 4.79 | –0.0047 | –0.7153 | 0.0930 | 0.2181 |
| 4.79 | –0.0047 | –0.7152 | 0.0929 | 0.2180 | |
| 20 | 4.79 | –0.0047 | –0.7276 | 0.0944 | 0.2256 |
| 4.79 | –0.0047 | –0.7277 | 0.0943 | 0.2256 | |
| 24 | 4.78 | –0.0048 | –0.7284 | 0.0943 | 0.2256 |
| 4.78 | –0.0048 | –0.7286 | 0.0944 | 0.2257 |