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Table D.1

Partition function for dimethyl sulfide.

Temperature Asymmetric top Q v b
(K) approximation Qrota

10 5554.84 1.000000
20 15 711.46 1.000005
50 62 104.98 1.011980
100 175 659.41 1.194962
200 496 839.84 2.254191
300 912 753.07 4.606948

Notes.

(a)

Rotational partition function calculated using the asymmetric top approximation (Townes & Schawlow 1975).

(b)

Vibrational partition function calculated using harmonic oscillator approximation on the 21 normal modes, i.e., including the two low torsional states ν15 and ν11. The total partition function is given by the product of the rotational (Qrot) and vibrational (Qv) partition function.

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