Table 3
Rotational and vibrational partition functions of Z-AHA.
| Temperature (K) | Qr(a) | Qv(b) |
|---|---|---|
| 9.375 | 10 155.2192 | 1.000 |
| 18.75 | 28 650.3808 | 1.000 |
| 37.50 | 80938.0512 | 1.022 |
| 75.00 | 228 819.8920 | 1.190 |
| 150.00 | 647 219.0832 | 2.040 |
| 225.00 | 1 189307.6888 | 4.108 |
| 300.00 | 1 831 592.5416 | 8.913 |
Notes. (a) Qr is the rotational partition function (taking the hyperfine splitting and the total spin weight into account). We used J = 150 as the maximum J value. (b) Qv is the vibrational partition function. For predictions without the hyperfine structure, the total partition function should be divided by the nuclear spin statistics contribution (in this case, Qn = 3).
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