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Pure rotational as well as rovibrational data of several
isotopic species of NeH+ have been fit
simultaneously.
Several pure rotational transition frequencies were
reported in
(1) F. Matsushima, Y. Ohtaki, O. Torige, and K. Takagi,
1998, J. Chem. Phys., 109, 2242.
These data could not be reproduced within the reported
experimental uncertainties. As in (1), the transitions
of 22NeH+ deviated most with respect
to the uncertainties. Trial fits showed that the omission
of the two higher-J transitions of this species
gave a rather satisfactory fit.
An additional high-J line was published
by
(2) D. J. Liu, W. C. Ho, and T. Oka,
1987, J. Chem. Phys. 87, 2442.
Rovibrational transitions of NeH+ were recorded
by
(3) M. Wong, P. Bernath, and T. Amano,
1982, J. Chem. Phys. 77, 693;
(4) R. S. Ram, P. F. Bernath, and J. W. Brault,
1985, J. Mol. Spectrosc. 113, 451;
and by
(5) S. Civis, J. Sebera, V. Spirko, J. Fiser, W. P. Kraemer,
and K. Kawaguchi,
2004, J. Mol. Struct. 695–696, 5.
Some transitions from (4) and (5) were omitted from the fits
because of large and irregular residuals.
Moreover, the vibrational expansion of the Dunham-type expansion
requires many higher order terms; a direct potential fit
probably would have been advantageous. Thus, the very weak
v = 4 – 3 transitions from (5)
were also not included in the fit.
The amount of ion drift effects on the reported frequencies
are difficults to estimate. Thus, all predictions
should be viewed with some caution, in particular those
above 10 THz.
Experimental transitions frequencies with uncertainties larger
than 300 kHz have not been merged.
The ab initio dipole moment was taken
from
(6) M. Cheng, J. M. Brown, P. Rosmus, R. Linguerri, N. Komiha,
and E. G. Myers,
2007, Phys. Rev. A 70, Art. No. 012502.
The partition function takes into account all vibrational states
used in the fit.
Non-zero contributions of individual vibrational states to the
partition function are given in parentheses.
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