Computer Analysis of Electron Paramagnetic Resonance Spectra

摘要

Algebraic methods that are useful in the reduction of EPR spectra to the magnetic parameters in the phenomenological Hamiltonian are summarized and programs presently available to accomplish the necessary computations are described. Among the topics discussed are (i) the calculation of the spectrum of the complete spin Hamiltonian for single-crystal experiments, with the principal axis system; (ii) the transformation of the Hamiltonian to the magnetic quantization axes, which is convenient for perturbation theory; (iii) the use of iteration methods to determine the parameters by a least-squares technique; (iv) the detailed fitting of EPR spectra of polycrystalline or glassy-state magnetic sites; (v) the correlation methods in the analysis of solution spectra; (vi) a novel integral transformation to improve the resolution; and (vii) the calculation of the dipolar sum for line width studies.