Course detail

Electron Paramagnetic Resonance: simulation

CEITEC VUT-DS127AAcad. year: 2024/2025

The aim of this course is to give an overview of different applications for EPR experiments and offer the basis for interpretation of EPR spectra.

 

The role of simulation in understanding EPR results.

- Review of the spin Hamiltonian and the EPR experiment

- Extracting information from spectra: EPR lineshapes, fitting of experimental spectra and interpretation of parameters

- Single crystal spectra

- Powder spectra

 

Introduction to EasySpin, its core functions and its uses:

- cw EPR solid state

- cw EPR liquid state (isotropic, fast motion, slow motion)

- susceptibility data

 

Optimization

- esfit function for refining spin Hamiltonian parameters

 

Examples

- transition metal compounds

- organic radicals

- spin label (NO)

- spin trapping technique

- hemeproteins

Language of instruction

English

Mode of study

Not applicable.

Entry knowledge

Basic MATLAB knowledge

Rules for evaluation and completion of the course

The students will be evaluated through written and oral exams.

Aims

Not applicable.

Study aids

Not applicable.

Prerequisites and corequisites

Not applicable.

Basic literature

A. Abragam and B. Bleaney – Electron paramagnetic resonance of transition ions (EN)
J. A. Weil and J. R. Bolton – Electron Paramagnetic Resonance (EN)
N. M. Atherton – Principles of electron spin resonance (EN)

Recommended reading

P. H. Rieger – Electron Spin Resonance (EN)
F. Gerson and W. Huber – Electron spin resonance of organic radicals (EN)
Atkins, de Paula, Keeler - Physical chemistry (Oxford, 11th edition) (EN)