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This article has an erratum: [https://doi.org/10.1051/0004-6361/202449899e]


Table 4

Rotational partition function for methyl formate (HCOOCH3).

T(K) (a) Qrot(direct sum) (b) Rel. diff. (%) (c)
2.725 27.95 28.90 3.30
5.0 69.47 70.81 1.90
9.375 178.35 180.38 1.12
18.75 504.45 507.91 0.68
37.50 1426.80 1433.55 0.47
75.0 4035.60 4051.35 0.39
150.0 11 414.40 11 459.31 0.39
225.0 20 969.59 21 052.21 0.39
300.0 32 284.79 32 347.21 0.19
500.0 69 465.82 67 714.62 −2.59

Notes. Comparison between the direct sum values and the classical approximation. Nuclear spin degeneracy is considered as 1 (for more details, see Appendix A). (a)Rotational partition function computed with the classical approximation for slightly asymmetric tops (Herzberg 1991). For HCOOCH3 we computed this rotational partition function using the rotational parameters A, B and C of Tudorie et al. (2012) in the Principal Axis System. (b)Rotational partition function computed as a direct sum with Eq. (7). The rotational energies (A-symmetry vt = 0 levels) are computed up to J = 79 with the Hamiltonian parameters of Carvajal et al. (2007). (c)Relative differences.

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