Table B.1
Polynomial coefficients fitted to the rovibrational partition function values computed in the present study for isocyanic acid (HNCO).
| Sixth-order polynomial (a) | log10(Q) expansion (b) | ||
| A0 | 2.16062 | a0 | −0.0808404 |
| A1 | 1.16832 | a1 | 3.2397 |
| A2 | 0.0605058 | a2 | −4.62856 |
| A3 | −0.000308594 | a3 | 4.19036 |
| A4 | 1.15537 × 10−6 | a4 | −1.71058 |
| A5 | −1.94798 × 10−9 | a5 | 0.298682 |
| A6 | 1.35779 × 10−12 | a6 | −0.0138463 |
| T | Rel. diff. (%) (c) | Rel. diff. (%) (c) | |
| 2.725 | −5.03 | −0.01 | |
| 5.0 | 3.49 | −0.24 | |
| 9.375 | 1.43 | 0.50 | |
| 18.75 | −1.43 | −0.62 | |
| 37.50 | 0.32 | 0.41 | |
| 75 | −0.04 | −0.06 | |
| 150 | 0.00 | −0.02 | |
| 225 | 0.00 | −0.11 | |
| 300 | 0.00 | 0.19 | |
| 500 | 0.00 | 0.01 | |
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 2, Col. 7) and the values provided by the polynomial expansions.
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