|Molecule Types||<Prev Next>|
See Making an Asymmetric Top Data File
for an introduction.
rotational structure for asymmetric
tops for the point groups C1, Ci, C2,
D2, C2v, C2h or D2h,
including effects due to electron and nuclear spin.
||Total angular momentum
||The rotational angular
momentum (excluding electron and nuclear spin). J =
||The projection of N on to the a inertial axis; see Symmetry and Axis System|
|Kc||The projection of N on to the c inertial axis.|
||The projection of N onto the inertial
by the representation.
|Name J N K +->
where Name is the
manifold and state name and J,
N and K
are the quantum numbers described above. N is ommited for singlet
If + or - is
present, it implies the basis state is the symmetised combination:
If hyperfine structure is included in the calculation then F (and intermediate quantum numbers if there is more than one nucleus) is added to the end. If PhaseAdjust is set, then these functions are multiplied by an additional phase factor to minimize the number of imaginary matrix elements:
|K even, +
||The manifold and state name
||The N quantum number|
|Ka||The projection of N along the a inertial axis.|
||The projection of N along the c inertial axis.|
||The J quantum number; only show here if S > 0.|
|Hyperfine quantum numbers are
added at the end as required.
v=0 6 1 6where the name is v=0, N=J = 6, Ka = 1 and Kc = 6.