Table 6. ETS–NOCV Energy Decomposition Analyses between the Interacting Fragments of AmO22+ and H2O Unit and Their Corresponding Energy ΔEiorb (kcal/mol) from Open-Shell PBE/TZ2P Calculations.
| 1(4A) |
2(4A) |
3(4A) |
4(4A) |
5(4A) |
||||||
|---|---|---|---|---|---|---|---|---|---|---|
| AmO22+ (4A) fϕ1fδ2 | AmO22+ (4A) fϕ1fδ2 | AmO22+ (4A) fϕ1fδ2 | AmO22+ (4A) fϕ1fδ2 | AmO22+ (4A) fϕ1fδ2 | ||||||
| frag. | H2O (1A)···8a2 | H2O (1A)···16a2 | H2O (1A)···24a2 | H2O (1A)···32a2 | H2O (1A)···40a2 | |||||
| ΔEint | –68.5 | –125.7 | –177.8 | –218.3 | –241.9 | |||||
| ΔEPauli | 65.3 | 114.6 | 143.9 | 159.6 | 151.4 | |||||
| ΔEelstat | –76.5 | –138.7 | –190.0 | –223.7 | –229.6 | |||||
| ΔEorb | –57.4 | –101.6 | –131.7 | –154.2 | –163.7 | |||||
| α | β | α | β | α | β | α | β | α | β | |
| ΔE1 | –14.5 | –14.6 | –17.5 | –16.3 | –14.2 | –12.7 | –19.3 | –17.8 | –16.6 | –15.4 |
| ΔE2 | –7.8 | –6.6 | –10.5 | –11.6 | –13.8 | –12.0 | –10.5 | –10.4 | –14.2 | –14.6 |
| ΔE3 | –3.1 | –3.2 | –11.4 | –13.5 | –8.5 | –7.4 | –11.5 | –10.8 | ||