Table III.
Values (in hartrees) of the structural indices electronegativity (χ), chemical hardness (η), in finite-difference [121, 122], density functional [123], and semiclassical [124] modes of computations for atoms of Tables I and II.
| Level | Finite-Difference | Functional | Semiclassical | |||
|---|---|---|---|---|---|---|
| Atoms | χ FD | η FD | χ DFT | η DFT | χ SC | η SC |
| He | 0.45094 | 0.45866 | 1.21132 | 1.66189 | 0.57038 | 0.2172 |
| Li | 0.11099 | 0.16134 | 0.15105 | 0.08784 | 0.00412 | 0.00334 |
| Be | 0.12606 | 0.21794 | 0.44248 | 0.44579 | 0.00893 | 0.0047 |
| B | 0.15656 | 0.14921 | 1.15362 | 1.34105 | 0.01526 | 0.00588 |
| C | 0.22933 | 0.18339 | 2.76332 | 2.9695 | 0.02279 | 0.00684 |
| N | 0.25616 | 0.27894 | 5.79566 | 4.91363 | 0.03139 | 0.0076 |
| O | 0.27894 | 0.22566 | 10.6505 | 5.91694 | 0.04072 | 0.00816 |
| F | 0.38221 | 0.25983 | 16.9129 | 4.37707 | 0.05061 | 0.00849 |
| Ne | 0.39361 | 0.40132 | 23.7119 | −0.08747 | 0.06079 | 0.00864 |
| Na | 0.10290 | 0.10621 | 0.23153 | 0.18743 | 0.00011 | 0.00005 |
| Mg | 0.09555 | 0.18339 | 0.49871 | 0.53142 | 0.00018 | 0.00007 |
| Al | 0.11834 | 0.10327 | 1.04631 | 1.19882 | 0.00026 | 0.00008 |
| Si | 0.17200 | 0.12606 | 2.10805 | 2.30724 | 0.00036 | 0.00009 |
| Cl | 0.30577 | 0.17120 | 11.5766 | 7.7692 | 0.00074 | 0.00012 |
| Ar | 0.28299 | 0.29806 | 17.8831 | 9.08857 | 0.00088 | 0.00013 |