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Hi all，
Is the rhombograms in Figure 2 in the literature simulated by easyspin? If so, how to simulate it?
https://dx.doi.org/10.1021/jacs.0c01351
Thanks
Regards,
Lu
You can calculate the resfields for an array of E/D.
Using the latest Easyspin 6.0.0-dev.53 and MATLAB R2023a:
Code: Select all
clear, clc
EoverD = linspace(0,0.33,34);
D = 100e3; % MHz (large)
Sys.S = 5/2;
Sys.g = 2;
Exp.Field = 350;
Exp.MolFrame = [0 0 0];
Opt.Transitions = reshape(1:2*Sys.S+1,2,[]).';
nTransitions = size(Opt.Transitions,1);
sampleframe = {[0 0 0],[0 pi/2 0],[0 pi/2 pi/2]};
for ori = 1:3
Exp.SampleFrame = sampleframe{ori};
for k = 1:numel(EoverD)
Sys.D = D*[1 EoverD(k)];
nu(k,ori,:) = resfreqs_matrix(Sys,Exp,Opt);
end
end
geff = planck*1e6*nu/bmagn/Exp.Field/1e-3;
tiledlayout(3,1,"TileSpacing","none")
for k = 1:nTransitions
nexttile
plot(EoverD,geff(:,:,nTransitions+1-k),'Linewidth',2);
xlim([0 0.33]);
ylim([0 10]);
if k<nTransitions
xticklabels('');
end
ylabel('g_{eff}')
end
xlabel('E/D')