Skip to main content
. 2019 May 15;15(6):3743–3754. doi: 10.1021/acs.jctc.9b00209

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