Table 2.
Computed Electrophilicity index (ω) data along with the data computed using the formula of Parr, et al. [10] of some selected polyatomic molecules and the standard deviation of the data computed in the present work from the values computed using the ansatz of Parr et al. [10].
| Molecule | ω in eV (Present work) | ω in eV (Parr et al.’s work) | SD in % (Parr’s work vs. Present work) |
|---|---|---|---|
| CS2 | 1.5457 | 1.69 | 8.538461538 |
| COS | 1.86309 | 1.58 | 17.91708861 |
| SO2 | 2.05525 | 1.985 | 3.539042821 |
| N2O | 2.39121 | 2.257 | 5.946389012 |
| PCl3 | 1.48275 | 1.574 | 5.797331639 |
| POCl3 | 1.62653 | 2.048 | 20.57958984 |
| SO3 | 2.17862 | 2.168 | 0.489852399 |
| CF3I | 2.06933 | 1.857 | 11.43403339 |
| CF3Br | 2.18716 | 1.857 | 17.77921379 |
| SF6 | 2.60898 | 2.219 | 17.57458315 |