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Table D.2

Rotational, vibrational, and rovibrational partition functions for CH3CCH. Comparison between the values obtained in the present work and those published in CDMS catalogue*.

CH3CCH
T (K) Qrot(direct sum)a Qvibharm   b$Q_{{\rm{vib}}}^{{\rm{harm}}\,\,\,b}$ Qrv(Present work)c Q(CDMS)d Rel. Diff.(%)e
2.725 14.820057 1.000000 14.820057(3)
5.0 30.549505 1.000000 30.549505(3)
9.375 68.766586 1.000000 68.766586(3) 68.7664 0.00
18.75 176.298757 1.000000 176.298757(3) 176.2982 0.00
37.50 481.717743 1.000006 481.720691(80) 481.7197 0.00
75.0 1357.200169 1.003517 1361.9736(647) 1362.3596 -0.03
150.0 3836.651014 1.094237 4198.21(249) 4209.3392 -0.26
225.0 7048.839615 1.344954 9480.4(118) 9357.5685 1.31
300.0 10854.725016 1.789941 19429.3(345) 17826.0720 8.99
500.0 23370.526180 4.710321 110083.(296)

Notes. (*) The nuclear spin degeneracy was considered to be 2 as in the CDMS catalog. (a)Rotational partition function computed as a direct sum (D.2) using the predicted rotational energy levels up to J = 130 and Ka = 21 reported in the catalog CDMS (Endres et al. 2016). (b)The vibrational partition function was computed with the harmonic expression (D.3) considering the fundamentals from El Idrissi et al. (2001).(c) Qrv = Qrot(direct sum) Qvibharm $Q_{{\rm{vib}}}^{{\rm{harm}}\,}$. An upward estimate of the uncertainties are given in parentheses in units of the last quoted digits.(d)Partition function values given in the catalog CDMS considering the rotational states up to J = 130 and Ka = 21 and the vibrational levels up to about 700 cm−1 (Endres et al. 2016). (e) Relative difference of the partition function given in the present work to the values in CDMS catalog.

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