
doi: 10.1039/b907277b
pmid: 19639136
We present a rather general and efficient method of simulating electron-spin echo spectra for spin systems where the microwave frequency does not simultaneously excite EPR transitions that share a common level. The approach can handle arbitrary pulse sequences with microwave pulses of arbitrary length and strength. The signal is computed as a sum over signals from the electron coherence transfer pathways contributing to the detected echo. For each pathway, amplitudes and frequencies of the signal components are computed and used to construct a spectral histogram from which the time-domain signal is obtained. For multinuclear spin systems, the nuclear subspace is factorized to accelerate the computation. The method is also applicable to high electron spin systems with significant zero-field splitting and to pulse electron-nuclear double resonance experiments. The method is implemented in the software package EasySpin, and several illustrative calculations are shown.
Models, Chemical, Electron Spin Resonance Spectroscopy, Computer Simulation, Microwaves, Algorithms, Software
Models, Chemical, Electron Spin Resonance Spectroscopy, Computer Simulation, Microwaves, Algorithms, Software
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