simulating spin-adducts with motional effects

[JulieM]

Hi, I am attempting to simulate a nitroxide spin-adduct spectra where nitrogen and hydrogen hyperfine splittings are roughly the same size. For example the DMPO-carbon centered adduct that has Nitrogen hyperfine of A_N :14G and Hydrogen of A_H :20G.

I was wondering if the garlic simulation will take into account the motional broadening effects that would be seen for these adducts with large molecular size. Other programs I have tried to use utilize Kivelson's theory to model the linewidth broadening and as such the simulations only reflect the motional broadening for one nuclei and not both the Nitrogen and Hydrogen.

[katarkon]

You may try the program viewtopic.php?t=465
It allows such simulations.

[imasen]

It seems that you need to try fitting the fast regime using the garlic function, but this requires providing the full matrices of g and A.

N_label.png (424.32 KiB) Viewed 2852 times

Code: Select all

clear, clc, clf

% Set fitting experiment parameters
Exp = struct('mwFreq',9.5,'Range',[335,341.5],'nPoints',1024);


% Set fitting spin system parameters

% g, nucleus and A for the same N centre radical
Sys = struct('g', [2.01015,2.00620,2.00212], 'Nucs', 'N,C', 'A', [18.2,18.2,93.8; -16,-16,-16]);

% Fast motion regime N centre radical
Sys1 = Sys;
Sys1.lw = [0.10,0.05];
Sys1.logtcorr = -12.2;
[x1,y1] = garlic(Sys1,Exp);

% Plot
plot(x1,y1,'Linewidth',1);
xlabel("Magnetic Field (mT)",'fontsize',14);
title('Fast motion regime N centre radical','Fontsize',16);