Table 3. Electron Densities (ρb) and Energy Densities (Hb) at Selected Bond Critical Points of 5–7 (H in Bold, Both in Atomic Units) and Delocalization Indices (DI) for U=E Bonds.
| 5 (O) | 6 (S) | 7 (Se) | |
|---|---|---|---|
| electron densities (ρ) | 0.122 | 0.089 | 0.018 |
| energy densities (H) | –0.118 | –0.019 | –0.010 |
| delocalization indices (DI) | 2.470 | 2.312 | 2.286 |