Table 3. Rotational vibrational and conformational partition functions for both conformers of EMS at different temperatures.
| Temperature/K | Qr (t)a,b | Qr (g) | Qv(t) | Qv(g) | Qc | X(t) | X(g) |
|---|---|---|---|---|---|---|---|
| 300.000 | 143710.8 | 157801.5 | 18.9 | 15.8 | 2.71 | 1.00 | 1.71 |
| 225.000 | 94809.4 | 103408.1 | 7.8 | 6.7 | 2.62 | 1.00 | 1.62 |
| 150.000 | 51868.1 | 56382.0 | 3.2 | 2.9 | 2.46 | 1.00 | 1.46 |
| 75.000 | 18341.6 | 19922.3 | 1.4 | 1.3 | 2.06 | 1.00 | 1.06 |
| 37.500 | 6486.8 | 7044.6 | 1.1 | 1.1 | 1.56 | 1.00 | 0.56 |
| 18.750 | 2295.8 | 2493.3 | 1.0 | 1.0 | 1.16 | 1.00 | 0.16 |
| 9.375 | 813.6 | 883.8 | 1.0 | 1.0 | 1.01 | 1.00 | 0.01 |
Notes.
a
Qr, Qv, and Qc are the rotational, vibrational, and conformational partition functions, respectively. X is the conformational abundance of each conformer, normalized to the trans species at different temperatures.
b
t and g refer to the trans and gauche conformers, respectively.