POWDERSPEC, a program for efficient simulation of isotropic EPR spectra

Published: 1 January 1992| Version 1 | DOI: 10.17632/k8tk7dxhkz.1
Virgilio Beltrán-López, L. González-Tovany


Abstract A simple FORTRAN program, called POWDERSPEC, for simulating the second-order powder patterns and the electron paramagnetic resonance (EPR) spectra of ions in an orthorhombic crystal field, or nuclear resonance (NMR) from a crystal with quadrupole interaction, is introduced. POWDERSPEC can be used over the full range, 0 to 1 3 , of the orthorhombic field parameter λ = E/D, or that of the equivalent asymmetry parameter ν... Title of program: POWDERSPEC Catalogue Id: ACGX_v1_0 Nature of problem The interpretation of electron paramagnetic resonance (EPR) spectra of randomly oriented paramagnetic ions is a difficult problem because the random orientation of the crystallites dilutes the spectral features dependent on the angular position. The main features in these spectra can be predicted from the corresponding absorption functions or powder patterns. It is important, then, to have an accurate knowledge of these powder patterns for a reliable interpretation of the spectra. The program PO ... Versions of this program held in the CPC repository in Mendeley Data ACGX_v1_0; POWDERSPEC; 10.1016/0010-4655(92)90177-Z ACGX_v2_0; POWDERSPEC 2; 10.1016/0010-4655(94)90192-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Crystallography, Computational Physics