Abstract
A computer program has been developed for the calculation of ESR spectra directly from spin and radiation matrices. Positions of lines in terms of the static magnetic field and relative line intensities are computed and plotted as Dirac δ functions. Powder spectra are obtained as a summation of single crystal data calculated for “well-chosen” orientations. The integrated powder spectrum envelope or its derivatives are obtained as output plots, with ad hoc line-shape functions being selected as justified by empirical data. The program requires the following as basic input data: Terms of a suitable Hamiltonian, parameter values ( A, D, g, S, I, etc.), and orientation directions. Provisions are made to alter the accuracy of the program for rapid operation, where “higher order” effects are of no interest, and to ignore forbidden transitions completely if so desired. This program is used to synthesize and study the powder spectrum of a vanadyl chelate (axial symmetry: S = 1 2 I = 7 2 Limitations and extensions of the program are discussed with particular reference to vanadium chelates.
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