Table 2.
Main structural parameters and energy gap (kcal∕mol) of the S1∕S0 conical intersection of acetaldehyde in gas phase and water solution. GAS-PES: CI for gas phase potential energy surface; 〈SOL-PES〉5: CI averaged by five samples for solution potential energy surface; SOL-FES: CI for solution potential of mean force surface.
| O1–C2 (Å) | C2–H3 | C2–C4 | O1–C2–C4 (°) | O1–C2–H3–C4 | Energy gap | |
|---|---|---|---|---|---|---|
| GAS-PES | 1.185 | 1.071 | 2.441 | 106.5 | 87.3 | 0.0 |
| 〈SOL-PES〉5 | 1.212 | 1.064 | 2.463 | 107.4 | 86.2 | 0.7 |
| SOL-FES | 1.244 | 1.036 | 2.427 | 104.7 | 83.8 | 0.6 |