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The catalog entry is described in
(1) L. H. Coudert, L. Margulès, C. Vastel, R. Motiyenko,
E. Caux, and J.-C. Guillemin,
2019, Astron. Astrophys. 624, Art. No. A70.
The fit is described in
(2) M. Elkeurti, L. H. Coudert, I. R. Medvedev, A. Maeda,
F. C. De Lucia, A. R. W. McKellar, N. Moazzen-Ahmadi,
D. Appadoo, S. Toumi,
2010, J. Mol. Spectrosc. 263, 145;
most of the experimental frequencies were taken from
that work. Additional frequencies below 50 GHz were
taken from
(3) L. Martinache and A. Bauder,
1989, Chem. Phys. Lett. 164, 657.
Predictions with uncertainties larger than 0.2 MHz
should be viewed with caution.
Vibrational identifiers 0 and 3 refer to transitions with
torsional states having A symmetry in
vt = 0 and 1; 1 and 4 to
torsional states having E symmetry with
Ka = J – Kc
+ 1 (or Ka < 0); and 2 and 5 to
torsional states having E symmetry with
Ka = J – Kc
(or Ka ≥ 0).
The partition function includes contributions from the first
three excited torsional modes and approximate contributions
from the lowest small amplitude vibrational mode.
The partition function should thus be essentially converged
up to 150 or even 200 K and still quite complete
at 300 K.
The RAM dipole moment values were derived in (2) from
values of the main isotopolog by
(4) W. Bossert, J. Ekkers, A. Bauder, H. H. Günthard,
1978, Chem. Phys. 27, 433.
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