Table 2. Calculated Reaction Yields after 250 fs Simulation Time in Comparison to Measured Data after Excitation with 174–147 nm Light27a.
|
NVE |
NVT |
exp. | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| temperature (K) | 100 | 150 | 300 | 400 | 77 | 100 | 150 | 300 | 400 | 77 |
| CH3+COH | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 |
| CH2+COH2 | 0.42 | 0.29 | 0.08 | 0.28 | 0.50 | 0.18 | 0.17 | 0.08 | 0.11 | 0.00–0.17 |
| O+C2H4 | 0.50 | 0.33 | 0.20 | 0.22 | 0.25 | 0.00 | 0.00 | 0.04 | 0.00 | 0.10–0.58 |
| (2)H+H2C2(H) | 0.78 | 0.38 | 0.60 | 1.06 | 0.00 | 0.27 | 0.12 | 0.08 | 0.18 | 0.08 |
a
All yields are normalized to the CH3+COH formation. Reactions with and without C–C bond breaking are not discriminated.