Table 6
Rotational-torsional-vibrational partition function (a) for main isotopolog of methyl formate (H12COO12CH3).
| T(K) | Favre et al. (2014) (b) | Present work (c) | Rel. diff. (%) (d) |
|---|---|---|---|
| 2.725 | – | 57.60(22) | – |
| 5.0 | – | 141.35(29) | – |
| 9.375 | 360.33 | 360.38(39) | 0.01 |
| 18.75 | 1015.31 | 1015.33(55) | 0.00 |
| 37.50 | 2885.30 | 2884.75(78) | −0.02 |
| 75.0 | 8894.06 | 8891.2(22) | −0.03 |
| 150.0 | 36 433.43 | 36 695.5(552) | 0.71 |
| 225.0 | 104 015.96 | 105 592(261) | 1.49 |
| 300.0 | 249 172.44 | 255 246(788) | 2.38 |
| 500.0 | – | 1 913 396(7629) | – |
Notes. (a) The nuclear spin degeneracy was not considered in these calculations. (b)Partition function given in Favre et al. (2014). The rotational partition function was computed as a direct sum (Eq. (7)), the torsional contribution with Eq. (9) using approximated torsional energy term values up to vt = 6 and vibrational contribution as in Eq. (8). The partition function values at temperatures of 2.725, 5.0 and 500.0 K were not calculated. (c) Partition function computed with Eq. (6). The rotational partition function considered as a direct sum (Eq. (7)), except for T = 500 K (see main text). The torsional contribution is calculated by means of Eq. (9) using approximated torsional energy term values up to vt = 10 and vibrational contributionas in Eq. (8). An upward estimate of the uncertainties are given in parentheses in units of the last quoted digits. (d) Relative difference of the partition function given in the present study with respect to that of Favre et al. (2014).
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