s
These specify the settings such symmetry and statistical weight which
are common to all the states within a molecule. There are three
different types, depending on the type of molecule:
. Molecules contain
two types
of object
Manifolds
provide a way of grouping
states together,
allowing perturbations to be simulated. Manifolds contain two types
of object:
States which
contain the band origin and rotational constants of a particular state.
Again, these are specific to the type of molecule, with
Linear,
Symmetric Top
and
Asymmetric Top versions, depending
on the Hamiltonian used. If nuclear hyperfine structure is to be
simulated, then each state contains
nNuclei:
Nucleus which
contains the hyperfine parameters for each nucleus for the parent state.
Perturbation which describes an
interaction or perturbation between two states. There is one of these
for each perturbation parameter.
Transition
Moments which describe the transitions between manifolds. One of
these objects is required for each pair of manifolds that have
transitions between them. They contain one or more individual
Transition
Moment objects,
which can be of various types:
Spherical
which can be used for any molecule type, and are particularly
appropriate for Raman and multiphoton transitions.
Spin
for magnetic dipole transitions carried by the electron spin
Orbital
for magnetic dipole transitions carried by the orbital angular momentum
(Linear molecules only)