Hi all,
A question for the experts here. When I run the following script I was expecting the final trace in the plot attached below to be a flat line.
This should be the difference between two spin species with hyperfine added together and the same two species calculated in one go with a value sys.dip = 0. When I do not use any hyperfine this is essentially what does happen, also attached image below.
Any suggestions where my stupid mistake lies?
thanks
F
My script:
clear, clc, clf;
Exp.mwFreq = 9.5;
Exp.Range = [260 360];
Exp.Harmonic = 1;
Exp.nPoints = 1024;
%individual spins and their parameters
% Species 1
SL.S =1/2;
SL.g = [2.008 2.006 2.0023];
SL.lwpp = 1.5;
SL.Nucs = '14N';
A_SL = [7 7 35]2.804;
SL.A = A_SL;
% Species 2
Cu.S = 1/2;
Cu.g = [2.05 2.05 2.264];
Cu.lwpp = 1.5;
Cu.Nucs = 'Cu,14N';
A_Cu1 = [5 5 186]2.804;
A_Cu2 = [13 13 15]*2.804;
Cu.A = [A_Cu1; A_Cu2];
% calculate the EPR spectra
[~,SLspc] = pepper(SL, Exp);
[~,Cuspc] = pepper(Cu, Exp);
Sum = (SLspc + Cuspc);
Sum = Sum/max(Sum);
% Coupled system with and without a value for Sys.dip
Sys.S = [1/2 1/2];
Sys.g = [2.05 2.05 2.264; 2.008, 2.006, 2.0023];
Sys.gFrame = [0 0 0 ; 0 0 0]pi/180;
Sys.Nucs = 'Cu,14N,14N';
Sys.A = [5, 5, 186, 0, 0, 0; 13, 13, 15, 0, 0, 0; 0, 0, 0, 7, 7, 35]2.804;
Sys.lwpp = 1.5;
Sys.dip = 30;
Sys.J = 0;
Sys.eeFrame = [0 0 0]*pi/180;
Opt.Method = 'matrix';
[~, spc_sim_D] = pepper(Sys, Exp, Opt);
spc_sim_D = spc_sim_D/max(spc_sim_D);
Sys1.S = Sys.S;
Sys1.g = Sys.g;
Sys1.lwpp = Sys.lwpp;
Sys1.gFrame = Sys.gFrame;
Sys1.Nucs = Sys.Nucs;
Sys1.A = Sys.A;
Sys1.dip = 0;
Sys1;J = 0;
Sys1.eeFrame = [0 0 0]*pi/180;
Opt.Method = 'matrix';
[B, spc_sim_noD] = pepper(Sys1, Exp, Opt);
spc_sim_noD = spc_sim_noD/max(spc_sim_noD);
% Create plots of the various comparisions
diff = (spc_sim_D - Sum)-1; % take difference of two species and coupled species
diff2 = (spc_sim_D - spc_sim_noD)-2; % take difference of two coupled species with/without coupling
diff3 = (spc_sim_noD - Sum)-3; % take difference of two species and non-coupled species
plot (B,Sum,'r', B,spc_sim_D,'b',B,spc_sim_noD,'g',B,diff,'b',B,diff2,'g',B, diff3, 'r')