title: CW-EPR Spectral Simulations: Solid State.
abstract: This chapter summarizes the core concepts underlying the simulation of EPR spectra from biological samples in the solid state, from a user perspective. The key choices and decisions that have to be made by a user when simulating an experimental EPR spectrum are outlined. These include: the choice of the simulation model (the network of spins and the associated spin Hamiltonian), the dynamic regime (solid, liquid, slow motion), the level of theory used in the simulation (matrix diagonalization, perturbation theory, etc.), the treatment of orientational order and disorder (powder, crystal, partial ordering), the inclusion of the effects of structural disorder (strains), the effects of other line broadening mechanisms (unresolved hyperfine couplings, relaxation), and the inclusion of experimental distortions (field modulation, power saturation, filtering). Additionally, the salient aspects of utilizing least-squares fitting algorithms to aid the analysis of experimental spectra with the help of simulations are outlined. Although drawing from the experience gained from implementing EasySpin and from interacting with EasySpin's user base, this chapter applies to any EPR simulation software.
authors.affiliation: Department of Chemistry, University of Washington, Seattle, Washington, USA. Electronic address: stst@uw.edu.
authors.forename: Stefan
authors.initials: S
authors.lastname: Stoll
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004578:Electron Spin Resonance Spectroscopy / Q000379:methods*; D008962:Models, Theoretical; D012984:Software
keywords: EPR spectral simulations; EPR spectroscopy; EasySpin; Least-squares fitting; Powder simulations; Spin Hamiltonian; XSophe