Subsections
Figure 16.3:
The free rotor model simulated and calculated in-frame
Daeg(1) and
Daeg(2) frame order matrix elements.
The top row corresponds to
Daeg(1) and the bottom to
Daeg(2).
In these plots, as no motional order parameters exist for the model,
θZ corresponds to nothing.
Frame order matrix values have been calculated every 10 degrees.
|
Figure 16.4:
The free rotor model simulated and calculated out-of-frame
Daeg(1) and
Daeg(2) frame order matrix elements.
The top row corresponds to
Daeg(1) and the bottom to
Daeg(2).
In these plots, as no motional order parameters exist for the model,
θZ corresponds to nothing.
Frame order matrix values have been calculated every 10 degrees.
|
The rotation matrix is defined in equation 16.10.
Free rotor frame order matrix
The frame order matrix is
The surface normalisation factor is
The 1 degree frame order matrix with tensor rank-2 is
The frame order matrix in Kronecker product notation is fixed as
Daeg(2) = . |
(16.20) |
The frame order matrix element simulation script from Section 16.2, page was used to compare the implementation of equations 16.19 and 16.20 above.
Frame order matrix
Daeg(1) and
Daeg(2) values were both simulated and calculated, both within and out of the motional eigenframe.
The in-frame
Daeg(1) and
Daeg(2) values are shown in figure 16.3.
The out-of-frame
Daeg(1) and
Daeg(2) values are shown in figure 16.4.
The relax user manual (PDF), created 2020-08-26.