Table 3
Rotational partition function for methyl cyanide (CH3CN).
| T(K) |  (a) |
Qrot(direct sum) (b) | Rel. diff. (%) (c) |
|---|---|---|---|
| 2.725 | 6.92 | 7.32 | 5.49 |
| 5.0 | 16.78 | 16.83 | 0.30 |
| 9.375 | 42.49 | 42.49 | 0.01 |
| 18.75 | 119.26 | 119.27 | 0.01 |
| 37.50 | 336.00 | 336.07 | 0.02 |
| 75.0 | 948.52 | 948.88 | 0.04 |
| 150.0 | 2680.23 | 2682.27 | 0.08 |
| 225.0 | 4922.31 | 4927.94 | 0.11 |
| 300.0 | 7577.17 | 7588.72 | 0.15 |
| 500.0 | 16 300.33 | 16 339.16 | 0.24 |
Notes. Comparison between the direct sum values and the classical approximation. Nuclear spin degeneracy is considered as 1 (for more details, see Appendix A). (a)Rotational partition function computed with approximated rotational partition function for symmetric tops given by McDowell (1990):
(b) Rotational partition function computed as a direct sum with Eq. (7) using all the predicted rotational energy levels up to J = 99 (Müller et al. 2009). (c)Relative differences.
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