EasySpin forum

Not a bug. Increase the number of sampled orientations. (nKnots) Artificial "echoes" in the time trace indicate an insufficient sampling in frequency domain, i.e. not enough orientations. You can also see it in the the spectra. The problem is not really that the hfcc are high, but because ...

I might have overthought your question. If you you do not use the symmetry of your spin system, you do not sample the orientational grid correctly.

I think I encountered the same problem. The problem comes from the symmetry treatment. If you use another symmetry than Ci, you also have to align your system along the symmetry axis, this is not necessarily the case!

I did not think this through in detail, but if you scale the g values by the ratio of the gyromagnetic ratios of the electron an fluorine, and if you use the absolute NMR frequency, you might actually be able to do this. you would just need to think about how to get from the 'g'-matrix to the chemic...

I am not quite sure what the question is. Did you "change radical position" experimentally, or in a quantum chemistry program? What hyperfine coupling exactly do you mean?

Just try it! Why did you choose the "no scaling" option? it looks like it could fit.

What I have learnt is that for an exchange coupled system, the observed A values is roughly half of the intrinsic A values. This depends on the formalism you use. The hf coupling is only halved if you use the coupled representation with S=1. If you use two S=1/2 with isotropic exchange, it is expec...

There is no significant physical information in absolute intensities. They depend on a plethora of parameters that have nothing to do with the system under investigation. You can simply rescale the simulated spectrum with the rescale() function.

Not sure if this is a bug. The documentation says: " 'hybrid' indicates matrix diagonalization for all the electron spins, and perturbation treatment for all nuclei" In the case of exchange coupling, the first step, i.e. the diagonalization for the electron spins, will always lead to a sin...

This is science. I am not the authority to tell you whether this is correct or not. It looks reasonable, but I do not know the system. Two things you can still have a look at: 1) line width 2) baseline correction. The experimental spectrum shows some drift, which is not included in the simulation. e...