Example OBrO, 2B1
Deutsch
The data was taken from the article "The rotational spectrum and molecular
properties of bromine dioxide, OBrO" by H. S. P. Müller, C. E. Miller,
and E. A. Cohen, published in J. Chem.
Phys. 107 (1997) 8292–8302.
Data of two isotopomers, O79BrO and O81BrO, as well as of
three vibrational states, (000), (010), and (020), were fit simultaneously.
The parameters determined are those of the ground vibrational state, changes
for (010), and changes in the changes for (020). Attention: instead of
delSSK (1200410xy), dSS2
(1200500xy) was used in the present fit; this leads to some small changes in
the other parameters. See also spins.nam and
spinr.nam.
More details are in the manuscript mentioned above.
- obro.lin contains the experimental lines, etc.
- obro.par is the parameter file. It is also available
in a ducomented form.
- obro.int is the file which controls the intensities,
quantum numbers, etc.; in addition, it contains the dipole components.
Furthermore, the file
obro.fit, the fit file, is available.
Hint: some 2000 lines at the end contain the correlation coefficients.