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Hello, experts! I try to simulate the spectrum of F-centr in KCl using coordinates of the vertices of a crystall. In this example unpaired electron is trapped into an anion vacancy surrounded by 6 K(+) cations that form the first coordination shell around vacancy at a distance r. But my code doesn't...

Exp.CrystalSymmetry is for the crystal symmetry, not for the local symmetry of the paramagnetic center. It describes symmetry-related sites given the space group of the crystal. E.g., if your crystal is of P222 symmetry, then you can have up to 4 differently oriented sites, each of them giving a se...

This means you have to include the S=1/2 and all 8 hyperfine couplings to the 8 neighboring fluorine atoms in Sys . Only once you have that, you can bring the crystal symmetry into play via the crystal's space group in Exp.CrystalSymmetry . . Stefan, I couldn't realize your advice in program becaus...

With Exp.Crystalsymmetry, ES will calculate the spectra of all symmetry-related centers in your crystal and add them up. However, you have to define one spin center completely. In your case, that's the center with S=1/2 coupled to its 8 neighboring 19F. Depending on the crystal space group, this sa...

Can I use function "Exp.CrystalSymmetry" describing my equivalent 8 nuclei of F in vertices of cube? I have tried to add code-line this way, program doesn't work without theta and phi :) Sys.lwpp = 0.1; Exp.mwFreq = 9.5; Exp.Range = [325 350]; Exp.CrystalSymmetry = 207; Exp.Orientations = ...

Then if you play with Orientations, namely the second value you'll observe significant spectral changes. Matt, hello :) I succeed in orientations. Changing Exp.Orientations = [0;45;0]*pi/180 I get true spectrum for <110>-direction and Exp.Orientations = [45;54.7;0]*pi/180 for <111>-direction. Thank...

You should get the same result from both pepper and garlic in this particular circumstance, Though the code you posted for pepper has a different linewidth, fix that and they are basically equivalent. In terms of the field direction, unless you include anisotropy in the hyperfine interaction the fi...

Hello, experts. I have a question again :? I want to simulate the spectrum for crystall CaF2 with Zn-impurity. Ion Zn(+) is located in the center of F-cube, so I have 8 equivalent nuclei of F and one electron (S=1/2) interacting with them. When crystal with z axis aligned with B0, it means we work w...

Hello, experts. The problem I faced: the second coordination shell has 12 equivalent nuclei of Cl, I tried to use the tip to describe them with 6 equivalent nuclei of K the first coordination shell together: Sys.n gives the number of equivalent nuclei. So Sys.Nucs = '1H'; Sys.n = 1; Sys.A = 5.3; ind...

The Euler angles are only relevant if you are using anisotropic interactions. Since you are using isotropic values for both g and all the A, the Euler angles have no effect. You can safely drop them. Also, as you are simulating an isotropic system, you can use garlic instead of pepper . It will be ...