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Aug. 2022: The calculated
intensities were wrong because of the wrong Q(300) value
in the intensity file. The error was corrected.
The range of excited states was extended with respect to the
initial entry from Feb. 2007. The version number was retained.
A global fit of data for all isotopic species and the
experimental lines have been summarized in
(1) H. S. P. Müller, M. C. McCarthy, L. Bizzocchi,
H. Gupta, S. Esser, H. Lichau, M. Caris, F. Lewen, J. Hahn,
C. Degli Esposti, S. Schlemmer, and P. Thaddeus,
2007, Chem. Phys. Phys. Chem., 9, 1579.
The newly recorded transitions extend to almost 1 THz
and to high vibrational states. Previous pure rotational data
from
(2) E. Tiemann, E. Renwanz, J. Hoeft, and T. Törring,
1972, Z. Naturforsch. 27a, 1566;
and from
(3) M. E. Sanz, M. C. McCarthy, and P. Thaddeus,
2003, J. Chem. Phys., 119, 11715;
as well as rovibrational data from
(4) C. I. Frum, R. Engleman, Jr., and P. F. Bernath,
1990, J. Chem. Phys., 93, 5457;
and from
(5) H. Birk and H. Jones,
1972, Chem. Phys. Lett. 175, 536
were also used in the fit.
The predictions should be adequate up to about 2 THz.
The dipole moment was assumed to agree with that of the main
species, see e060506.cat.
Vibrational states v ≤ 20 have been considered for
the calculation of the partition function. The partition
function is essentially converged at 2000 K; extrapolation
is recommended for even higher temperatures.
Note: the 33S
hyperfine splitting may be resolvable at low value of J.
Therefore, a
separate hfs calculation is provided for J" up to 3.
The partition function does take into account this
splitting.
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