Hydrogen molecule; mono-deuterium isotopolog
Species tag 003501
Date of EntryDec. 2011
ContributorH. S. P. Müller

The initial value for the J" = 0 transition, employed in the first entry from Sep. 2005 turned out to be off by almost 4 &sigma or almost 600 kHz. The new, more accurate value was measured by
(1) B. J. Drouin, S. Yu, J. C. Pearson, and H. Gupta, 2011, J. Mol. Struct., 1006, 2.
The J" = 1 - 3 transitions were reported by
(2) L. Ulivi, P. de Natale, and M. Inguscio, 1991, Astrophys. J., 378, L29.
The J" = 6 transition was taken from
(3) P. Essenwanger and H. P. Gush, 1984, Can. J. Phys., 62, 1680.
Infrared transitions were reported by
(4) N. H. Rich, J. W. C. Johns, and A. R. W. McKellar, 1982, J. Mol. Spectrosc., 95, 432.
The P(3) transition was omitted from the final fit.
Predictions should be viewed with caution above J" = 8 in the ground vibrational state. The excited state predictions should be viewed with caution throughout because pressure shifts of a few tens of megahertz in the infrared transitions may have a non-negligible effect.
The new ab initio dipole moment and its first rotational correction have been derived from
(5) K. Pachuki and J. Komasa, 2008, Phys. Rev. A, 78, Art. No. 052503.
The rotationless value is in very good agreement with experimental determinations employing intensity measurements as well as other theoretical values. The older value of 0.000585 D is definitively incompatible with these numbers. The experimental determinations are hampered by large pressure shifts as well as by high pressure effects on the intensities. The vibrational correction on the dipole moment seems to be small and has been neglected in the present calcultions.
The partition function takes into account both vibrational states; non-negligible individual contributions are given in parentheses.

Lines Listed20
Frequency / GHz< 27658
Max. J12
log STR0-20.0
log STR1-20.0
Isotope Corr.-3.939
Egy / (cm–1)0.0 / 3632.16
 µa / D0.000856
 µb / D 
 µc / D 
 A / MHz 
 B / MHz1339034. / 1281196.
 C / MHz 
 Q(2000.)35.1095 (32.6066, 2.5028)
 Q(1000.)16.2735 (16.1825, 0.0909)
 Q(500.0)8.1932 (8.1930, 0.0002)
 Q(300.0)5.0418 (5.0418)
 Q(225.0)3.8689 (3.8689)
 Q(150.0)2.7050 (2.7050)
 Q(75.00)1.5717 (1.5717)
 Q(37.50)1.0980 (1.0980)
 Q(18.75)1.0032 (1.0032)
 Q(9.375)1.0000 (1.0000)
 Q(5.000)1.0000 (1.0000)
 Q(2.725)1.0000 (1.0000)
detected in ISM/CSMyes (v = 0)

Database maintained by Holger S. P. Müller and Sven Thorwirth, programming by D. Roth and F. Schloeder