Table B.3
Polynomial coefficients fitted to the rotational-vibrational-torsional partition function values of the present study for methyl formate (H12COO12CH3).
| Sixth-order polynomial (a) | log10(Q) expansion (b) | ||
| A0 | −76.7135 | a0 | 1.13999 |
| A1 | 38.4603 | a1 | 1.36329 |
| A2 | 1.15805 | a2 | 0.111789 |
| A3 | −0.00445196 | a3 | 0.0929227 |
| A4 | 5.47575 × 10−5 | a4 | −0.169274 |
| A5 | −1.28533 × 10−7 | a5 | 0.0658082 |
| A6 | 1.76354 × 10−10 | a6 | −0.00419615 |
| T | Rel. diff. (%) (c) | Rel. diff. (%) (c) | |
| 2.725 | 35.96 | −0.02 | |
| 5.0 | −1.88 | 0.27 | |
| 9.375 | −6.11 | −0.34 | |
| 18.75 | −1.31 | 0.23 | |
| 37.50 | 0.91 | 0.54 | |
| 75 | −0.13 | −0.67 | |
| 150 | 0.01 | 0.41 | |
| 225 | 0.00 | 0.85 | |
| 300 | 0.00 | −0.61 | |
| 500 | 0.00 | 0.28 | |
Notes. (a) Fitted coefficients of a sixth-order polynomial of Q in terms of the temperature T according to Eq. (11). (b)A nonlinear fit of a power expansion of log10(Q) in terms of the log10(T) according to Eq. (12). (c)Relative difference between the rovibrational partition function computed in the present study (Table 6, Col. 3) and the values provided by the polynomial expansions.
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