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Setting the torsion angle σ to zero in the full torsion-tilt rotation matrix of equation 12.74c, the matrix becomes
The frame order matrix is
The surface normalisation factor is
The 1 degree frame order matrix with tensor rank-2 consists of the following elements
As the trigonometric functions of θmax cannot be symbolically integrated, these components must be numerically integrated.
The 2 degree frame order matrix with tensor rank-4 consists of the following elements, using Kronecker product double indices from 0 to 8
The frame order matrix element simulation script from Section 16.2, page was used to compare the implementation of equations 16.58 and 16.59 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) values are shown in figure 16.19 and
Daeg(2) in figure 16.20.
The out-of-frame
Daeg(1) values are shown in figure 16.21 and
Daeg(2) in figure 16.22.
The relax user manual (PDF), created 2024-06-08.