Hi!
I have two queries; first one may be very naive, but can anyone please let me know how easyspin is calculating the molar susceptibility of a molecule without the knowledge of molar mass and mass density! Any reference on this would be really helpful.
Second query is; why the chimolT vs T plot is changing drastically when full 3x3 g tensor given as input and when principal values are given with Euler gFrame. I believe the values should come same in this two cases. Please let me know where I am going wrong. My code is given below:
clear, clf, clc
cm = 100clight/1e6; % Conversion constant from cm-1 to MHz
B = 100; % mT
T = 0.01:0.05:300; % K
Cr.S = [3/2, 3/2];
Cr.L = [1 1];
Cr.soc = [-17.7; 232.5]cm;
%Cr.D = [0,-24.474]cm;
Cr.g = [1.992813; 1.793090];
Cr.gFrame = [0 0 0;78.8607 19.8848 -89.2224];
%Cr.g = [0.643345 1.850015 0.020856; -1.772939 0.623834 -0.656308;-0.604806 0.187924 1.927663; 0.118414 -0.305717 -0.078879; 1.461836 0.511324 -0.315881;-3.786474 -1.551041 1.782057];
Cr.J = 77cm; % cm^-1 -> MHz
Exp.Field = B;
Exp.Temperature = T;
Opt.Output = 'chimolT';
Opt.Units = 'CGS';
chimolT = curry(Cr,Exp,Opt);
plot(T,chimolT);
xlabel('temperature (K)');
ylabel('molar magnetic susceptibility (K cm3 mol^{-1})');
grid on;