EasySpin forum

thanasis

The last program I knew that could do this for arbitrary user-defined systems was MAGPACK.

Nice to see there is a more recent alternative!

thanasis

For the calculation of transition intensities I understand that Easyspin considers the transition probabilities, the Boltzmann polarization and (for field sweeps) the Aasa-Vänngård 1/g correction. However, when pulsed field-swept spectra are concerned, it has been pointed out (e.g. by Eaton & Ea...

thanasis

Thanks for this.

I am trying it out as we speak with the logtcorr near its limits (ca. -14). It is slow as you say, but that's not the main issue.

It is rather the same as above, that it gives a global line width for the entire spectrum.

thanasis

Thanks for the suggestion Matt. I did try that, and one thing comes out immediately: in my case, and other fluid solution spectra in the literature, each spin system may exhibit very different linewidths. However, using pepper imposes a unique linewidth to the entire spectrum and simulations are rea...

thanasis

Thanks for the rapid reply.

Indeed, pepper can handle biradicals, but powder or frozen solution spectra.

From what I understand from reading the theory, the fact that these are fluid solution spectra needs to be specifically accounted for, no?

thanasis

Hello, I would like to use fluid solution EPR spectra of an asymmetric biradical with hf-couplings to determine the isotropic coupling, J. I know there is theory for that (e.g. here, "CUNO" program , then here , here and here ), but not much is said in terms of implementation. Moreover, fr...

thanasis

Many thanks to both of you, since this is a question that has been on my mind for quite some time. I have come to the conclusion that the most versatile way to deal with it is to treat it exactly. I express the local g-tensors in the molecular frame after first having defined their gFrames. Once thi...

thanasis

Upon further reflection, here's a thought. Let's say that in the diagonal frame, the tensor elements and Euler angles are described by two simple vectors, then to generate the g-tensor of the centrosymmetric atom, we pass in the molecular frame: centro = -eye(3); g_values = [2.05 2.06 2.25]; gframe1...

thanasis

This may be a very simple question, but I don't seem to wrap my head around it. I am trying to simulate a centrosymmetric system, hence I need to define only one g-tensor (or any other for that matter) in the molecular frame and the other one should be related by symmetry. However, I don't think Eul...

thanasis

OK, I did so, hopefully correctly (I am new to github).

EasySpin forum

Search found 242 matches

Re: mint - inelastic neutron scattering simulation

Transition probabilities vs turning angles

Re: J couplings from fluid-solution EPR spectra

Re: J couplings from fluid-solution EPR spectra

Re: J couplings from fluid-solution EPR spectra

J couplings from fluid-solution EPR spectra

Re: Organic Biradical and finding the distance between spins

Re: Applying a center of inversion to a local tensor

Applying a center of inversion to a local tensor

Re: Matrix block diagonalization