Search found 15 matches

by radovanh
Thu Oct 31, 2024 11:44 am
Forum: General forum
Topic: EPR of superparamagnetic nanoparticles
Replies: 0
Views: 2

EPR of superparamagnetic nanoparticles

Hello,

Recently, I have measured X-band EPR spectra of iron oxide superparamagnetic nanoparticles above blocking temperature.
Is it possible to use EasySpin to analyze such spectra?

Thank you very much for any hint

Radovan

by radovanh
Mon Jul 22, 2024 11:45 am
Forum: General forum
Topic: Restricting optimized parameters
Replies: 1
Views: 1015

Restricting optimized parameters

Hello I would like to fit isotropic exchange in trinuclear system, defined as Sys.S = [3/2 3/2 3/2]; Sys.J = [J12 J13 J23]; and the question is whether it is possible to restrict J13=J23 relationship in ESFIT? If yes, I would have only two varying parameters, J12 and J13 (J23=J13)... Thank you for y...
by radovanh
Mon Jul 22, 2024 3:10 am
Forum: General forum
Topic: Import g and D tensors from CASSCF calculations
Replies: 2
Views: 1202

Import g and D tensors from CASSCF calculations

Hello I am dealing with polynuclear Co complex, and I have at my disposal results from CASSCF/NEVPT2 calculations in ORCA 5.0 for each Co(II) ion. Now, I would like to import/load, D-tensors and g-tensors from the outputs and evaluate impact of isotropic exchange among spin centers. For g-tensors, O...
by radovanh
Tue Jun 06, 2023 1:19 am
Forum: General forum
Topic: Curry / fitting magnetic data
Replies: 1
Views: 13738

Curry / fitting magnetic data

Hello I am using Easyspin 5.2.35. I would like to fit temperature and field-dependent data with CURRY. However, my field-dependent data are not measured at the same fields for given temperatures. To better explain, I do NOT have the data set as it is expected T(K) Magnetization B(mT) 2 value 1000 2 ...
by radovanh
Tue Jun 08, 2021 11:17 pm
Forum: General forum
Topic: defining dimer with on centre comprising orbital angular momentum
Replies: 11
Views: 5882

Re: defining dimer with on centre comprising orbital angular momentum

The Hamiltonian for V(IV)-Co(II) system should be H = J(S1 S2)+ lsoc(S2 L2)+mB B (gS1+gS2-L2) where 1=V, 2=Co and there is the isotropic exchange between spins, spin-orbit coupling between S2 and L2 and Zeeman term. Next level is to include also CF terms for L2. Similar system can be operable also f...
by radovanh
Tue Jun 08, 2021 11:37 am
Forum: General forum
Topic: defining dimer with on centre comprising orbital angular momentum
Replies: 11
Views: 5882

Re: defining dimer with on centre comprising orbital angular momentum

The Hamiltonian should be e.g. for V(IV)-Co(II) system, where V(IV) has S=1/2 and L=0, octahedral Co(II) is described by Griffith-Figgis Hamiltonian, S=3/2 and L=1. However, when one L is zero, muMB is negative, as posted before. If I change system to Co(II)-Co(II) like this clear, clc, clf; close a...
by radovanh
Tue Jun 08, 2021 7:53 am
Forum: General forum
Topic: defining dimer with on centre comprising orbital angular momentum
Replies: 11
Views: 5882

Re: defining dimer with on centre comprising orbital angular momentum

Dear Stefan thank you very much for the updates. However, I guess I have found some bug regarding the calculation of magnetic moment - muBM for dimer with L. Here is input: clear, clc, clf; close all; cm = 100*clight/1e6; % Conversion constant from cm-1 to MHz %Co-V Sys.S = [3/2 1/2]; Sys.L = [1 0];...
by radovanh
Fri May 28, 2021 5:21 am
Forum: General forum
Topic: defining dimer with on centre comprising orbital angular momentum
Replies: 11
Views: 5882

Re: defining dimer with on centre comprising orbital angular momentum

Hello I have found a discrepancy in meff for Yb3+ ion. cm = 100*clight/1e6; % Conversion constant from cm-1 to MHz %Yb3+ LS Sys.S = [1/2]; Sys.L = [3]; Sys.orf = [1.0]; Sys.soc = [2910]*cm; Sys.g = [2.0023]; Sys.CF2 = cm*[0 0 0 0 0]; Opt.Output = 'mueff'; Opt.Units = 'SI'; Exp.Temperature = 300; Exp...
by radovanh
Fri May 28, 2021 12:32 am
Forum: General forum
Topic: defining dimer with on centre comprising orbital angular momentum
Replies: 11
Views: 5882

Re: defining dimer with on centre comprising orbital angular momentum

Thank you very much for your quick response.
It is working now.