Table 2.
Free energy change (ΔG, kcal/mol) at 298 K for different dissociation channels of H3SiNgNSi and HSiNgNSi compounds at the ωB97X-D/def2-QZVPPD level.
| Processes | ΔG | Processes | ΔG | ||
|---|---|---|---|---|---|
| Xe | Rn | Xe | Rn | ||
| H3SiNgNSi → H3SiNg+ + NSi− | 105.3 | 110.7 | HSiNgNSi → HSiNg+ + NSi− | 99.1 | 103.8 |
| H3SiNgNSi → H3Si− + NgNSi+ | 165.2 | 166.1 | HSiNgNSi → HSiNg + NSi | −3.6 | 3.8 |
| H3SiNgNSi → H3SiNSi + Ng | −119.3 | −110.5 | HSiNgNSi → HSi− + NgNSi+ | 163.6 | 163.9 |
| H3SiNgNSi → H3Si + Ng + NSi | −0.2 | 8.6 | HSiNgNSi → HSiNSi + Ng | −121.1 | −113.0 |
| H3SiNgNSi → H3Si+ + Ng + NSi− | 122.0 | 130.8 | HSiNgNSi → HSi + Ng + NSi | −5.8 | 2.4 |
| H3SiNgNSi → H3Si− + Ng + NSi+ | 201.6 | 210.4 | HSiNgNSi → HSi+ + Ng + NSi− | 112.9 | 121.1 |
| H3SiNgNSi → H2Si + NgH + NSi | 64.4 | 73.0 | HSiNgNSi → HSi− + Ng + NSi+ | 199.9 | 208.1 |
| H3SiNgNSi → H2Si+ + NgH + NSi− | 206.6 | 215.2 | HSiNgNSi → Si + NgH + NSi | 87.7 | 95.7 |
| H3SiNgNSi → H2Si− + NgH + NSi+ | 271.9 | 280.6 | HSiNgNSi → Si + NgH+ + NSi− | 220.2 | 221.9 |
| H3SiNgNSi → H2Si + NgH+ + NSi− | 196.9 | 199.2 | ΔG‡a | 9.2 | 12.8 |
| H3SiNgNSi → H2Si− + NgH+ + NSi | 236.9 | 239.2 | − | − | − |
| H3SiNgNSi → HSi + HNgH + NSi | 149.4 | 149.8 | − | − | − |
| H3SiNgNSi → HSi+ + HNgH + NSi− | 268.1 | 268.4 | − | − | − |
| H3SiNgNSi → HSi− + HNgH + NSi+ | 355.1 | 355.5 | − | − | − |
| ΔG‡a | 19.3 | 23.3 | − | − | − |
ΔG‡a is the activation free energy barrier for the processes, H3SiNgNSi → H3SiNSi + Ng and HSiNgNSi → HSiNSi + Ng.