Please note: With respect to the initial entry of Oct. 2005, values of Q and g_up were adjusted to be compatible with the 2nd ground state entry. The version number has been retained.
The v = 0 data were the same as those used for the respective entry, see e075503.cat. Pure rotational transitions were taken from
(1) L. Bizzocchi, C. Degli Esposti, and P. Botschwina, 2005, J. Mol. Spectrosc. 230, 185;
and from
(2) M. E. Sanz, M. C. McCarthy, and P. Thaddeus, 2005, J. Chem. Phys. 122, Art. No. 194319.
Infrared transitions have been published in
(3) S. Haas, G. Winnewisser, and K. M. T. Yamada, 1994, Can. J. Phys. 72, 1165.
For J ≤ 100, the quality of the predictions is limited only by the uncertainty of the calibration which was estimated in (3) to be of order 0.0001 cm^–1. At higher J, the uncertainties of the predictions have to be added to this value.
The partition function DOES take into account now the hyperfine splitting, but no vibrational contributions !
Vibrational correction factors for a posteriori corrections have been derived for the main isotopolog in the harmonic approximation.
The transition dipole moment was estimated based on an unpublished ab initio calculation from S. Thorwirth.