EasySpin forum

Dear Mauro, dear Stefan, it looks like the problem is in the way ES deals with the Zeeman effect of the orbital angular momentum, which is apparently fixed at gL=-1 instead of the correct gL=1. This is quite clear if one calculates the same system assuming two spins (of which one simulates an orbita...

Dear Stefan,
thanks a lot for the identification of the typo, and of the bug. I will download the new version as soon as possible.

Dear all, I am performing some preliminary test to simulate spectra of an exchange-coupled pair of largely anisotropic effective doublets. The relevant hamiltonian is then H= B(g1*S1+g2S2)+JS1S2+S1DS2. When simulating the powder spectrum with the code I include below I got two different patterns if ...

Thanks a lot!

Is the possibility of using the circular polarization of mw, when simulating cw spectra, still allowed in ES? I remember this was introduced in a previous version of ES (5.0.0, as from release notes) but in the documentation of the current release there is no indication about this, and only 'perpend...

Dear Stefan, thanks. My point was however a different one: in the example I included Sys.eeD is indeed traceless (-3.1 1.6 1.5), but this produces an error message anyhow. It looks like Sys.eeD has to be in the form [1 1 -2]*const or any permutation of it, i.e. axially symmetric, for the error messa...

Dear all, I just realized that pepper is issuing an error message whenever the dipolar component of the interaction matrix, given as Sys.eeD, is not axial. The error however refers to non-zero trace, which is not the case (see below). %%%%% V_MA119t11.eeD=[-3.1e-3 1.6e-3 1.5e-3]*29979 Error using pe...

Thanks a lot, that is completely clear now.

Dear Stefan, many thanks for your indications. I agree with you that two spins S=1/2 with zero interaction are providing a different energy pattern compared to a single spin S=1/2, and the same is true for two S=1/2, I=7/2 compared to a single one. However, the EPR spectrum the two S=1/2 give in you...

Dear all, I am having some troubles in understanding the way ES handle the case of a pair of exchange coupled spin centers with hyperfine coupling. I used the following input to simulate a pair of S=1/2, I=7/2 with isotropic interaction. The hyperfine interaction is internded to be localized on each...