I want to simulate an EPR spectrum of a [NiCuNi] complex that is a (1-1/2-1) spin system. The ground state is S=3/2. The Ni(II) ions are very anisotropic and the local D tensors have not the same orientation. So I try to use Sys.DFrame instruction with the corresponding Euler angles but the Sys.DFrame instruction has no effect and the EPR spectrum remains the same with or without this instruction. As it was weird to me I tried on a more simple system [Ni-Ni] with one of the two local tensor disoriented with the following Euler angle [0 pi/2 0]. Even with this very simple case the Sys.DFrame instruction do not produce any change in the EPR Spectrum
By contrast if I calculate the rotation matrix and the disoriented tensor and enter both tensors I have a complete change of the EPR spectrum.
I am probably doing something wrong but I do not find my mistake
Thank tou for your help
Yves Journaux
PS : Code below
Code: Select all
Sys.g=[2.2 ; 2.2];
D1=[0 0 8000]
D2=[0 0 8000]
DFrame1=[0,pi/2,0]
D_D=diag(D1)
R=erot(DFrame1)
D_M2=inv(R)*D_D*R
%Sys.D=[D_M2; D_D]
%Sys.D=[D_D;D_D]
Sys.D=[0 0 8000;0 0 8000]
Sys.DFrame=[0 pi/2 0;0 0 0]
Sys.ee=[200000]
Sys.lwpp = 10;
[H, I1]= pepper(Sys, Exp,SimOpt);
plot(H, I1,'b');
hold on ;