Table 7 Calculated dipole moments (D), polarizability and the first hyperpolarizability components (a.u.) for ligand compounds
Dipole moment (a.u.) | First hyperpolarizability (a.u.) | ||
|---|---|---|---|
μx | − 0.25195 | βxxx | − 3.91 × 102 |
μy | 1.55977 | βyyy | − 74.10 |
μz | 0.75273 | βzzz | − 36.80 |
μ | 1.75013 | βxyy | 1.03 × 102 |
Polarizability (a.u.) | βxzz | 42.60 | |
αxx | 168.596 | βyxx | − 10.60 |
αxy | − 16.288 | βyzz | 49.30 |
αxz | − 7.067 | βzxx | − 33.00 |
αyy | 122.347 | βzyy | 31.70 |
αyz | 13.479 | βxyz | 38.00 |
αzz | 93.355 | Σβx | − 2.46 × 102 |
\(\overline{\upalpha}\) | 128.099 | Σβy | − 35.40 |
∆α | 299.3229 | Σβz | − 38.10 |
β | 251.4374 | ||