Table 1
Rotational partition function for CH3CN.
| T (K) |  (a) |
Qrot(direct sum)(b) | Rel. Diff. (%)(c) |
|---|---|---|---|
| 2.725 | 4.61 | 6.92 | −33.38 |
| 5.0 | 11.18 | 14.25 | −21.54 |
| 9.375 | 28.33 | 32.05 | −11.61 |
| 18.75 | 79.50 | 82.16 | −3.24 |
| 37.50 | 224.00 | 224.54 | −0.24 |
| 75.0 | 632.35 | 632.59 | −0.04 |
| 150.0 | 1786.82 | 1788.18 | −0.08 |
| 225.0 | 3281.54 | 3285.29 | −0.11 |
| 300.0 | 5051.45 | 5059.15 | −0.15 |
| 500.0 | 10866.88 | 10892.77 | −0.24 |
Notes. The direct sum values are compared to the classical approximation. (a) Approximated expression of the rotational partition function for symmetric tops given in Eq. (3) (McDowell 1990). For this expression, the nuclear spin statistical weight is taken as 
. (b)Rotational partition function computed as a direct sum with Eq. (2) using all the predicted rotational energy levels up to J = 99 (Müller et al. 2009). The nuclear spin degeneracy is considered to be gns = 1. (c)Relative differences of 
with respect to the rotational direct sum values, Qrot(direct sum).
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