Open Access
Table 3
Rotational, hyperfine, and vibrational partition functions for PGIM isomers.
| Z-PGIM | E-PGIM | ||||||
|---|---|---|---|---|---|---|---|
| T/K | Qrot | QHFS | Qvib | Qrot | QHFS | Qvib | |
| 3 | 26.073 | 78.218 | 1.0000 | 24.593 | 73.779 | 1.0000 | |
| 5 | 55.562 | 166.69 | 1.0000 | 52.409 | 157.23 | 1.0000 | |
| 10 | 156.05 | 468.14 | 1.0000 | 147.20 | 441.59 | 1.0000 | |
| 15 | 286.02 | 858.06 | 1.0000 | 269.81 | 809.43 | 1.0000 | |
| 25 | 614.37 | 1843.11 | 1.0000 | 579.58 | 1738.72 | 1.0000 | |
| 50 | 1736.09 | 5208.26 | 1.0026 | 1637.91 | 4913.72 | 1.0022 | |
| 100 | 4911.56 | 14 734.7 | 1.0674 | 4634.74 | 13 904.21 | 1.0637 | |
| 150 | 9028.77 | 27 086.3 | 1.2375 | 8520.22 | 25 560.7 | 1.2301 | |
| 225 | 16 602.6 | 49 807.8 | 1.7010 | 15 634.8 | 46 904.5 | 1.6883 | |
| 300 | 25 569.7 | 76 708.8 | 2.5137 | 23 925.1 | 71 774.9 | 2.4962 | |
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