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This
example
reproduces figure 2 from S. Churassy, G. Grenet, M. L. Gaillard
and R.
Bacis, Opt. Comm. 30
41 (1979), and shows hyperfine structure from the spin 5/2
iodine nuclei in the 12-0 band of the B-X
electronic transition of I2. This shows how to handle
hyperfine structure for equivalent nuclei; each nucleus should
show in
the
constants tree, but AsNext
is set true for the first nucleus it is treated as equivalent to
the
second and all the constants are taken from the second
nucleus. JAdjustSym is
also off, as
it can give confusing results in this case.
The statistical weights are set to SymWt=1, AsymWt = 0, as there are no other equivalent nuclei in the molecule. Note that this is a change introduced in 7.1.141; previous versions required both SymWt and AsymWt non zero, but did not handle the case of more than one pair of equivalent nuclei correctly.
If you don't want the hyperfine structure, set nNuclei to 0, and SymW = 5, AsymWt = 7 (or SymW = 15, AsymWt = 21) for the correct statistical weights.