Angular Variation of Electron Paramagnetic Resonance Spectrum: Simulation of a Polycrystalline EPR Spectrum

✍ Scribed by Sushil K. Misra

• Publisher: Elsevier Science
• Year: 1999
• Tongue: English
• Weight: 143 KB
• Volume: 137
• Category: Article
• ISSN: 1090-7807
• DOI: 10.1006/jmre.1998.1669

✦ Synopsis

A procedure based on homotopy, involving a quick calculation of EPR line positions for various orientations of the external magnetic field by the method of least-squares fitting and Taylorseries expansion, using a known line position at an infinitesimally close orientation of the external magnetic field as the initial value, by using the eigenvectors and eigenvalues of the spin-Hamiltonian matrix in single crystals, has been exploited to simulate a polycrystalline EPR spectrum. This requires rigorous calculations of intensities of resonant lines, along with their positions. Specifically, details are given of the numerical techniques involving time-efficient matrix diagonalization to obtain the eigenvalues and eigenvectors required to calculate positions and intensities of EPR lines by the method of least-squares fitting. Finally, the procedure of how to simulate a polycrystalline EPR spectrum is outlined, the required steps are listed, and illustrative examples are given.