Table 3.
Molecular dipole moments (μ) and polarizabilities (αi) of NMA and ACEM. is the trace of the polarizability tensor. Δ1α and Δ2α are invariant measurements of polarizability. Dipole moments are in Debye and polarizabilities in Å3. QM values were determined at the MP2/aug-cc-pVDZ level.
| μ | α1 | α2 | α3 | Δ1α | Δ2α | ||
|---|---|---|---|---|---|---|---|
| NMA | |||||||
| Drude | 3.72 | 7.16 | 6.46 | 4.98 | 6.20 | 1.44 | 1.93 |
| QM | 3.91 | 9.45 | 7.89 | 5.96 | 7.77 | 2.53 | 3.03 |
| ACEM | |||||||
| Drude | 3.77 | 6.01 | 5.53 | 3.81 | 5.12 | 1.34 | 2.00 |
| QM | 3.89 | 6.45 | 6.78 | 4.52 | 5.92 | 0.80 | 2.10 |