Table 2
Vibrational and rotational-vibrational partition function for methyl cyanide (CH3 CN) and isocyanicacid (HNCO).
| CH3 CN | HNCO | |||||||
|---|---|---|---|---|---|---|---|---|
| T(K) |  (a) |
Qrv(Present work) (b) | Q(CDMS) (c) | Rel. diff. (%) (d) |  (a) |
Qrv (Present work) (e) | Q(CDMS) (f) | Rel. diff. (%) (d) |
| 2.725 | 1.000000 | 7.3186(57) | 10.38 | −41.80 | 1.000000 | 5.5129(50) | 5.51 | 0.00 |
| 5.0 | 1.000000 | 16.8274(53) | 21.37 | −26.98 | 1.000000 | 9.8228(42) | 9.82 | 0.00 |
| 9.375 | 1.000000 | 42.4937(55) | 48.07 | −13.13 | 1.000000 | 18.4493(36) | 18.45 | 0.00 |
| 18.75 | 1.000000 | 119.2669(59) | 123.24 | −3.33 | 1.000000 | 42.8295(30) | 42.83 | 0.00 |
| 37.50 | 1.000002 | 336.0668(62) | 336.81 | −0.22 | 1.000000 | 117.3053(27) | 117.30 | 0.01 |
| 75.0 | 1.001822 | 950.611(24) | 950.75 | −0.01 | 1.000019 | 332.0002(27) | 331.99 | 0.00 |
| 150.0 | 1.063424 | 2852.4(12) | 2855.81 | −0.12 | 1.006395 | 949.759(40) | 943.71 | 0.64 |
| 225.0 | 1.233076 | 6076.5(59) | 6033.91 | 0.70 | 1.048753 | 1827.01(36) | 1742.43 | 4.63 |
| 300.0 | 1.507618 | 11 441(16) | 11 012.72 | 3.74 | 1.144368 | 3080.9(12) | 2695.34 | 12.51 |
| 500.0 | 2.970625 | 48 538(107) | 36 469.42 | 24.86 | 1.667813 | 9690.5(89) | 5866.52 | 39.46 |
Notes. Comparison between the values obtained in the present study and those published in CDMS catalog. The nuclear spin degeneracy was considered as 1. (a) The vibrational partition function was computed with the harmonic approximation given by Eq. (8). (b)
. An upward estimate of the uncertainties are given in parentheses in units of the last quoted digits.
(c) Partition function computed as a product of the direct sum of the rotational contribution and the vibrational contribution, which considers vibrational fundamental levels up to about 1200 cm−1 (Endres et al. 2016). (d)Relative difference of the partition function given in the present study with respect to the values in CDMS catalog.
(e)
. An upward estimate of the uncertainties is given in parentheses in units of the last quoted digits. (f) This is a rotational partition function computed as a direct sum (Endres et al. 2016).
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