Table 2. Dipole Moment (in Debye), Polarizability (αo), Static First Hyperpolarizability (βo), Vector-Based Static First Hyperpolarizability (βVec), Static Second Hyperpolarizability (γtot), Oscillator Strength (fo), Transition Energy (ΔE), the Variational Dipole Moment Z Component between the Ground and Crucial Excited States (Δμ), βZ under the Two-Level Model, the Energies of HOMO (EHOMO), the Energies LUMO (ELUMO), and the HOMO–LUMO Gaps (H–Lgap in eV)a.
| parameters | C6O6Li6 | C6O6Li6–Li | C6O6Li6–Na | C6O6Li6–K |
|---|---|---|---|---|
| μo (au) | 0.01 | 5.96 | 6.34 | 7.84 |
| αo (au) | 136 | 608 | 503 | 558 |
| *1βo (au) | 2.3 × 102 | 8.7 × 104 | 1.4 × 105 | 2.9 × 105 |
| *2βo (au) | 1.9 × 102 | 4.7 × 104 | 4.9 × 104 | 2.5 × 105 |
| βvec (au) | 4.13 | 8.4 × 104 | 8.3 × 103 | 2.7 × 105 |
| βHRS (au) | 1.60 | 3.8 × 104 | 2.9 × 105 | 8.4 × 103 |
| γtot (au) | 2.3 × 105 | 9.7 × 107 | 3.4 × 107 | 1.6 × 108 |
| fo | 0.20 | 0.22 | 0.11 | |
| sΔE (eV) | 2.39 | 1.45 | 1.59 | 1.02 |
| Δμ (Debye) | 0.01 | 0.11 | 5.35 | |
| βZ (au) | 1.1 × 103 | 4.3 × 103 | 1.2 × 105 | |
| EHOMO (eV) | –4.39 | –2.82 | –3.03 | –2.73 |
| ELUMO (eV) | 0.24 | 0.07 | 0.09 | 0.04 |
| H–Lgap (eV) | 4.63 | 2.89 | 3.12 | 2.77 |
a
*1βo (au) and *2βo (au) represent hyperpolarizability at the ωB97XD and LC-BLYP levels, respectively.