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Table A.2

Partition functions of S-methyl thioformate, calculated at different temperatures.

T(K) Qrot (a) Qtor (b) Qvib (c) QRTV (d)
80.0 8501.8 2.83 1.03 24 781.9
150.0 21 828.0 3.62 1.27 100 352.0
225.0 40 100.6 4.18 1.85 310 097.9
300.0 61 738.9 4.53 2.86 799 876.8

Notes. The partition function is calculated using the method described in Carvajal et al. (2019). The experimental vibrational energies are taken from Jones et al. (1976), and the torsional band ν17 (CO-torsion) is calculated with CCSD(T) by Senent et al. (2014). The nuclear spin degeneracy is assumed as 1. (a) Classical rotational partition function, calculated for the A-species (the same value is expected for the E-species within this approximation) using rotational constants from Jones et al. (1976). (b) The torsional partition function, calculated using vt = 0, 1, and 2. (c)The vibrational partition function, calculated using all the fundamental energy levels except the CH3 torsional mode. (d)The rotation-torsion-vibration partition function.

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