Open Access
Table 3
Partition function values and abundance ratios at different temperatures for allylimine isomers.
| Ta-allylimine | Ts–allylimine | Isomer ratio | |||||
|---|---|---|---|---|---|---|---|
| T (K) | Qrot | QHFS | Qvib | Qrot | QHFS | Qvib | [Ta]/[Ts] |
| 2.725 | 26.410 | 79.230 | 1.0000 | 27.044 | 93.507 | 1.0000 | 6 × 1064 |
| 5.0 | 64.909 | 194.726 | 1.0000 | 66.470 | 199 . 410 | 1.0000 | 2 × 1035 |
| 9.375 | 165.616 | 496.848 | 1.0000 | 169. 603 | 508.809 | 1.0000 | 7 × 1018 |
| 18.75 | 466.788 | 1400.365 | 1.0000 | 478.031 | 1434.093 | 1.0000 | 2 × 109 |
| 37.5 | 1318.032 | 3954.097 | 1.0000 | 1349.784 | 4049.354 | 1.0001 | 5 × 104 |
| 75.0 | 3725.194 | 11175.583 | 1.0436 | 3814.943 | 11444.829 | 1.0577 | 2 × 102 |
| 150 | 10534.861 | 31604.447 | 1.3245 | 10788.605 | 32365.815 | 1.3781 | 15 |
| 225 | 19356.422 | 58069.266 | 1.8714 | 19822.670 | 59468.011 | 1.9792 | 6.1 |
| 300 | 29807.537 | 89422.612 | 2.8263 | 30525.403 | 91576.209 | 3.0190 | 3.8 |
| 500 | 64168.784 | 192506 . 343 | 10.746 | 65709.506 | 197128.509 | 11.606 | 2.2 |
| 1000 | 180019.528 | 540056.184 | 504.77 | 184077.689 | 552230.592 | 546.52 | 1.5 |
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