Table 9. S and F Atomic Charges (e) Computed through Mulliken,59−61 Löwdin,62 and Hirshfeld63 Partition Schemesa.
| S |
F |
|||||
|---|---|---|---|---|---|---|
| 0.0 GPa | 24.6 GPa | Δ | 0.0 GPa | 24.6 GPa | Δ | |
| Mulliken | 1.576 | 1.617 | –0.041 | –0.263 | –0.270 | 0.007 |
| Löwdin | 1.285 | 1.303 | –0.018 | –0.214 | –0.217 | 0.003 |
| Hirshfild | 0.598 | 0.604 | –0.006 | –0.100 | –0.101 | 0.001 |
The differences on atomic charges (Δ) of both S and F atoms have been computed considering the system at the pressure values of 0.0 and 24.6 GPa.