Molecule Types Asymmetric Tops Transition Moments <Prev Next>

Spherical Transition Moment

This transition moment type must be used for multiphoton or Raman transitions and is  It is also appropriate for single photon transitions classified as parallel or perpendicular. The "Strength" numbers are actually taken as  the sum and difference of the two components such that the value of the vibronic matrix element where K increases is:
<stateA| μ| stateB> =<stateA|T(k,|q|) + T(k,-|q|)| stateB>
and where it decreases is:
<stateA| μ| stateB> = <stateA|T(k,|q|) - T(k,-|q|)| stateB>
The +q and -q components are not necessarily symmetry related and two numbers are in general required for q ≠ 0. Whether a paricular value of q contributes to a spectrum depends on the symmetry of the states involved. (The value of |q| gives the allowed change in K.)

Settings

Rank Rank of transition: 1 for a normal electric dipole transition; see here for multiphoton or Raman transitions
Component Projection quantum number of transition moment. The default is auto, which for simple cases implies taking the only value of the component which gives an allowed transitions. In the standard one photon case it will be 0 for a parallel transition and 1 for a perpendicular transition. For more complicated cases auto will not work and a specific component must be taken.

Parameters

Strength Transition (dipole) moment. For one photon transitions this has units of Debye. Note that the relative intensity is proportional to the square of this value.
C J dependence of transition moment
D J dependence of transition moment