Example SO35Cl2
Deutsch
The data was taken from the article "Microwave spectroscopic investigation of thionylchloride, SOCl2:
hyperfine constants and harmonic force field" by H. S. P. Müller und M. C. L. Gerry,
published in J. Chem. Soc. Faraday Trans. 90 (1994) 3473–3481.
SO35Cl2 has two identical 35Cl nuclei which give rise to hyperfine structure
(quadrupole coupling and spin-rotation) due to their nuclear spins (ICl = 3/2).
There is no spin statistic in SO35Cl2.
The hyperfine splitting is perturbed because all three off-diagonal quadrupole coupling constants are different from zero.
Initially, only the sequential coupling of the angular momenta was possible
in SPFIT and SPCAT:
J + ICl1 = F1;
F1 + ICl2 = F.
Only later, the symmetric coupling of the angular momenta was available:
ICl1 + ICl2 = I;
J + I = F.
- socl2.int is the file which controls the
intensities, quantum numbers, etc.; in addition, it contains the dipole components.
T = 1 K was choosen as rotational temperature instead of 300 K as default.
This is probably close to what is found in the jet expansion. In addition,
the number of transitions is limited to small quantum numbers in a prediction
resulting in short computer time.
- socl2_F1F.lin contains the experimental lines etc.
with the assignments in the sequential coupling scheme.
- socl2_F1F.par is the corresponding parameter file; and
- socl2_F1F.fit the respective fit file.
- socl2_IF.lin contains the experimental lines etc.
with the assignments in the symmetric coupling scheme.
- socl2_IF.par is the corresponding parameter file; and
- socl2_IF.fit the respective fit file.
Watson's A reduction was used in the fits mentioned above.
The results in the S reduction ared equivalent.
Finally, the contributions of the cij
and the Cii are given in the file contribs.