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Table 3.

Rotational, vibrational and conformational partition functions for both conformers of EMS at different temperatures.

Temperature/K Qr(t)a, b Qr(g) Qv(t) Qv(g) Qc X(t) X(g)
300.000 143 710.8 157 801.5 18.9 15.8 2.71 1.00 1.71
225.000 94 809.4 103 408.1 7.8 6.7 2.62 1.00 1.62
150.000 51 868.1 56 382.0 3.2 2.9 2.46 1.00 1.46
75.000 18 341.6 19 922.3 1.4 1.3 2.06 1.00 1.06
37.500 6486.8 7044.6 1.1 1.1 1.56 1.00 0.56
18.750 2295.8 2493.3 1.0 1.0 1.16 1.00 0.16
9.375 813.6 883.8 1.0 1.0 1.01 1.00 0.01

Notes.

(a)

Qr, Qv, and Qc are the rotational, vibrational, and conformational partition functions, respectively. X is the conformational abundance of each conformer, normalized to the trans species at different temperatures.

(b)

t and g refer to the trans and gauche conformers, respectively.

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