Table 3.
Force field parameters for TM ions; the second row for each TM ion represents values fitted without VB component.
| vdW | Electrostatics | VB-bond | VB-angle | Resonance | Jahn-Teller | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ε | R0 | M* | a | α | KVB-bond | α | KVB-angle | β | γ | c | Δ# | |
| Cu2+ | 0.24 | 2.88 | 2 | 0.16 | 0.12 | 5.49 | 0.20 | 9.01 | 0.22 | 0.22 | 2.00 | 0.40 |
| 0.24 | 2.88 | 2 | 0.16 | 0.12 | -- | -- | -- | -- | -- | -- | -- | |
|
| ||||||||||||
| Zn2+ | 0.34 | 2.90 | 2 | 0.16 | 0.12 | 0.20 | 0.30 | -- | -- | 0.30 | 10.00 | -- |
| 0.34 | 2.90 | 2 | 0.16 | 0.12 | -- | -- | -- | -- | -- | -- | -- | |
*
TM ions are assigned only permanent monopole equal to their formal charge.
#
only applied to octahedral complexes.