Table 2
Partition function for glycinamide(a) and its dependence on accounting for vibrational states.
| T/K | g.s.(b) | Three pairs(c) | ≤412 cm−1 (d) |
|---|---|---|---|
| 300 | 160 929 | 317 605 | 544 700 |
| 250 | 122 291 | 225 975 | 355 078 |
| 200 | 87 037 | 147 233 | 207 313 |
| 160 | 61 777 | 95 103 | 120 650 |
| 150 | 55 923 | 83 734 | 103 323 |
| 100 | 29 786 | 37 705 | 40 729 |
| 75 | 18 942 | 21 739 | 22 387 |
| 50 | 9901 | 10 392 | 10 444 |
| 25 | 3139 | 3147 | 3147 |
Notes. (a)Evaluated numerically by counting all rotational states up to J = 100. (b)Accounting for only the ground-state 0+, 0− doublet. (c)Accounting for the g.s., v27 = 1, and v26 = 1 tunnelling doublets studied in this work.(d)Accounting for 19 tunnelling substates estimated to be present up to 412 cm−1 by adding predictions from a double minimum model for the ν27 mode to vibrational energy levels for the ν26, ν25, and ν24 normal modes, and assuming average ground-state rotational constants for all vibrational states.
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