Table 5
Polynomial coefficients fitted to the rovibrational partition function values of the present work for CH3CN.
| Sixth-order polynomial(a) | log10(Q) expansion(b) | ||
|---|---|---|---|
| A0 | −1.13655 | a0 | 0.331365 |
| A1 | 2.55403 | a1 | 1.19788 |
| A2 | 0.112615 | a2 | −0.132771 |
| A3 | −0.000657908 | a3 | 0.115758 |
| A4 | 3.21106 × 10−6 | a4 | 0.110291 |
| A5 | −6.30594 × 10−9 | a5 | −0.104387 |
| A6 | 5.21834 × 10−12 | a6 | 0.0225974 |
| T | Rel. Diff. (%)(c) | Rel. Diff. (%)(c) | |
| 2.725 | 3.92 | 0.05 | |
| 5.0 | −0.86 | −0.27 | |
| 9.375 | −0.44 | 0.54 | |
| 18.75 | −0.28 | −0.48 | |
| 37.50 | 0.15 | −0.03 | |
| 75 | −0.02 | 0.50 | |
| 150 | 0.00 | −0.47 | |
| 225 | 0.00 | −0.11 | |
| 300 | 0.00 | 0.32 | |
| 500 | 0.00 | −0.07 | |
Notes. (a)Fitted coefficients of a sixth-order polynomial of Q in terms of the temperature, T, according to the equation 
.(b) A nonlinear fit of a power expansion of log10(Q) in terms of the log10(T) according to the equation 
. (c)Relative difference between the rovibrational partition function computed in the present work (Table 2, Col. 3) and the values provided by the polynomial expansions.
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