For molecules with a centre of
symmetry,
Symmetric must
be set at the
Molecule level, and
gerade set true or false for
each
State. If
Symmetric is false, then
gerade is ignored.
The overall parity of a particular state is displayed or read as + or
-. In addition the
J adjusted
parity,
e or
f is also displayed in most
circumstances if
JAdjustSym
is set at the
Mixture level. Either form can
be used on input, and in addition 0 or + and 1 for - parity.
Basis States
The basis states used by where the name is
X v=0,
J = 7.5,
N = 7 the parity is
e and it is the F1 component (Ω =
1/2). Note that the only guaranteed quantum numbers are the total
angular momentum and symmetry; while the program tries to work out
sensible assignments of the other quantum numbers there are cases where
this is not possible, or the choice the program makes is not the same
as other programs. This typically arises in the case of perturbations.
The algorithm used is controlled by the
EigenSearch and
LimitSearch settings at the
Manifold level. Note that even if the quantum
numbers are ill defined it is still possible to use the labels
generated as the program only rearranges the set generated in the
absence of mixing between the basis states. Small changes in parameters
can cause such labels to swap between related states.