Details of the global fit involving several isotopic species are available in
(1) H. S. P. Müller, F. Schlöder, J. Stutzki, and G. Winnewisser, 2005, J. Mol. Struct. 742, 215.
With respect to the Jan. 2004 entry, the predictions have been extended up to v = 4 because even v = 3 has been observed. The version number has been retained since the data set used in the fit was the same.
The pure rotational lines were taken from
(2) M. Bogey, C. Demuynck, and J. L. Destombes, 1981, Chem. Phys. Lett., 81, 256; from
(3) M. Bogey, C. Demuynck, and J. L. Destombes, 1982, J. Mol. Spectrosc., 95, 35; from
(4) V. Ahrens and G. Winnewisser, 1999, Z. Naturforsch. 54a, 131; from
(5) E. Kim and S. Yamamoto, 2003, J. Mol. Spectrosc., 219, 296; and from
(6) C. A. Gottlieb, P. C. Myers, and P. Thaddeus 2003, Astrophys. J., 588, 655. Infrared transitions v = 1 – 0 for several isotopomers and v = 2 – 1 for the main isotopomer by
(7) J. B. Burkholder, E. R. Lovejoy, P. D. Hammer, and C. J. Howard 1987, J. Mol. Spectrosc. 124, 450;
v = 1 – 0 to v = 9 – 8 of the main isotopomer by
(8) R. S. Ram, P. F. Bernath, and S. P. Davies, 1995, J. Mol. Spectrosc. 173, 146;
and v = 2 – 0 of the main isotopomer by
(9) R. J. Winkel, Jr., S. P. Davies, R. Pecyner, and J. W. Brault; 1984, Can. J. Phys. 62, 1414
were also used in the fit.
In general, lines deviating from their calculated position by more than 2.5 times their uncertainties have been omitted from the final fit. The uncertainty of the J = 3 – 2 line of the main isotopic species published in (5) has been doubled. Transition frequencies with uncertainties larger than 100 :kHz have not been merged.
The dipole moments for the v = 1 and 0 were taken from
(10) G. Winnewisser and R. L. Cook, 1968, J. Mol. Spectrosc. 28, 266;
the dipole moments for v ≥ 2 were estimated.
All vibrational states used in the fit have been considered for the calculation of the partition function. Contributions of the individual vibrations are given in parentheses.