Table 5
Torsional(a) and vibrational contributions of the partition function for methyl formate (HCOOCH3).
| T(K) |  (b) |
 (b) |
 (b) |
 (b,c) |
 (d) |
|---|---|---|---|---|---|
| 2.725 | 1.99290 | 1.99290 | 1.99290 | 1.99290 | 1.00000 |
| 5.0 | 1.99612 | 1.99612 | 1.99612 | 1.99612 | 1.00000 |
| 9.375 | 1.99793 | 1.99793 | 1.99793 | 1.99793 | 1.00000 |
| 18.75 | 1.99904 | 1.99904 | 1.99904 | 1.99904 | 1.00000 |
| 37.50 | 2.01230 | 2.01230 | 2.01230 | 2.01230 | 1.00001 |
| 75.0 | 2.18594 | 2.18594 | 2.18594 | 2.18594 | 1.00397 |
| 150.0 | 2.91686 | 2.92139 | 2.92175 | 2.92178 | 1.09599 |
| 225.0 | 3.73488 | 3.77670 | 3.78442 | 3.78584 | 1.32486 |
| 300.0 | 4.45748 | 4.58622 | 4,62247 | 4,63267 | 1.70330 |
| 500.0 | 5.84224 | 6.34526 | 6.58039 | 6.69031 | 4.11706 |
Notes. (a) Torsional partition functions computed as a direct sum by considering a number of torsional energies up to a maximum quantum number
in Eq. (9). (b) This approximation considers the predicted torsional energies up to vt = 4 from the Hamiltonian parameters of Tudorie et al. (2012) and the harmonic estimates (Favre et al. 2014) for the torsional energies from vt = 5 to
vt = 10. (c) This result, with torsional energies up to vt = 10, is used as a final result in the present study. (d)The vibrational partition function was computed with the harmonic approximation given by Eq. (8).
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