Table 8
Torsion-rotation part Qrt(T) of the total internal partition function Q(T) = Qv(T) ∗ Qrt(T), calculated from first principles using the parameter set of Table 7.
| 13CH3CHO | CH313CHO | |||||
| T(K) | Qrt (A+E) | Qrt (A) | Qrt (E) | Qrt (A+E) | Qrt (A) | Qrt (E) |
|
|
||||||
| 10 | 153.249 | 76.8662 | 77.1410 | 150.384 | 75.4230 | 75.6797 |
| 20 | 431.553 | 215.993 | 216.626 | 423.373 | 211.895 | 212.489 |
| 30 | 792.543 | 396.437 | 397.413 | 777.474 | 388.897 | 389.814 |
| 40 | 1225.44 | 612.827 | 614.125 | 1202.20 | 601.205 | 602.429 |
| 50 | 1730.87 | 865.497 | 867.088 | 1698.28 | 849.196 | 850.700 |
| 60 | 2314.40 | 1157.23 | 1159.08 | 2271.23 | 1135.64 | 1137.39 |
| 70 | 2983.09 | 1491.56 | 1493.64 | 2928.03 | 1464.02 | 1466.00 |
| 80 | 3744.16 | 1872.08 | 1874.39 | 3675.80 | 1837.90 | 1840.09 |
| 90 | 4604.57 | 2302.29 | 2304.81 | 4521.40 | 2260.70 | 2263.10 |
| 100 | 5570.85 | 2785.43 | 2788.18 | 5471.25 | 2735.63 | 2738.24 |
| 110 | 6649.03 | 6531.29 | ||||
| 120 | 7844.64 | 7706.97 | ||||
| 130 | 9162.72 | 9003.25 | ||||
| 140 | 10 607.9 | 10 424.6 | ||||
| 150 | 12 184.2 | 11 975.2 | ||||
| 160 | 13 895.5 | 13 658.7 | ||||
| 170 | 15 745.0 | 15 478.4 | ||||
| 180 | 17 736.0 | 17 437.3 | ||||
| 190 | 19 871.0 | 19 538.1 | ||||
| 200 | 22 152.6 | 21 783.2 | ||||
| 210 | 24 583.1 | 24 174.9 | ||||
| 220 | 27 164.3 | 26 715.1 | ||||
| 230 | 29 898.2 | 29 405.7 | ||||
| 240 | 32 786.3 | 32 248.1 | ||||
| 250 | 35 830.2 | 35 243.9 | ||||
| 260 | 39 031.0 | 38 394.3 | ||||
| 270 | 42 390.1 | 41 700.5 | ||||
| 280 | 45 908.4 | 45 163.4 | ||||
| 290 | 49 586.8 | 48 784.1 | ||||
| 300 | 53 426.1 | 52 563.2 | ||||
Notes. For the temperatures below 100 K, the separate A and E parts of the torsion-rotation part of partition function are given, where the A and E type levels are treated as the independent subsets of energy levels. The vibrational part Qv(T) (omitting the torsional vibration since it is taken into account in Qrt) may be estimated in the harmonic approximation using the vibrational frequencies reported for the parent species of acetaldehyde by Schimanouchi, Tables of Molecular Vibrational Frequencies, Vol. I: consolidated (National Bureau of Standards, Washington, DC, 1972), pp. 1160. In the calculation the states up to J = 100 and vt = 8 were included.
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