POWDERSPEC 2, a library of new programs for efficient simulation of powder EPR spectra

Published: 1 January 1994| Version 1 | DOI: 10.17632/b757kzffjc.1
Virgilio Beltrán-López, L. González-Tovany


Abstract POWDERSPEC 2 is a library of Fortran programs, AXIPRO, AXIANI and CUBIC, for simulating second order powder patterns and electron paramagnetic resonance (EPR) spectra of ions in various important crystal field symmetries. These are the following: AXIPRO is for any spin in axial symmetry. It includes the angle-dependent transition probability for S= 5 2 . AXIANI is for axial symmetry with axially anisotropic ... Title of program: POWDERSPEC 2 Catalogue Id: ACGX_v2_0 [ACTD] 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 smears out of the spectral features which depend on the angular position. The main features in these spectra can be predicted from the corresponding absorption functions or powder patterns, and the EPR spectrum can be simulated by the convolution of these powder patterns with first-derivatives of adequate lineshape fu ... 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