Table 3
Bonded parameters for the components of our simulation systems: angles.
| Angles | kθ (kcal/mol. rad2) | θ0 (°) |
|---|---|---|
| OSiE–Si–OSiE | 30.0000 | 117.0000 |
| Si–OSiE–Si | 34.0000 | 150.0000 |
| Si–OSiH–HSiO | 34.0000 | 122.5000 |
| OSiE–Si–OSiH | 32.0000 | 126.0000 |
| OSiH–Si–OSiH | 30.0000 | 117.0000 |
| Si–OSiH–C | 78.6580 | 114.9430 |
| OSiH–C–C | 105.0000 | 112.8000 |
| OSiH–C–F | 114.6410 | 106.9000 |
| C–C–F | 108.2500 | 111.2010 |
| F–C–F | 117.8800 | 106.0810 |
| HT–OT–HT | 55.0000 | 104.5200 |
| CM–CM–CM | 58.3500 | 113.6000 |
| CM–CM–CE | 58.0000 | 115.0000 |
| CM–CM–HM | 26.5000 | 110.1000 |
| CE–CM–HM | 34.6000 | 110.1000 |
| HM–CM–HM | 35.5000 | 109.0000 |
| CM–CE–HE | 34.6000 | 110.1000 |
| HE–CE–HE | 35.5000 | 108.4000 |