Sk. Misra, Angular variation of electron paramagnetic resonance spectrum: Simulation of a polycrystalline EPR spectrum, J MAGN RES, 137(1), 1999, pp. 83-92
A procedure based on homotopy, involving a quick calculation of EPR line po
sitions for various orientations of the external magnetic field by the meth
od of least-squares fitting and Taylor-series 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 th
e spin-Hamiltonian matrix in single crystals, has been exploited to simulat
e a polycrystalline EPR spectrum. This requires rigorous calculations of in
tensities of resonant lines, along with their positions. Specifically, deta
ils are given of the numerical techniques involving time-efficient matrix d
iagonalization to obtain the eigenvalues and eigenvectors required to calcu
late positions and intensities of EPR lines by the method of least-squares
fitting. Finally, the procedure of how to simulate a polycrystalline EPR sp
ectrum is outlined, the required steps are listed, and illustrative example
s are given. (C) 1999 Academic Press.