Fourier analysis of EXAFS and XANES data - a self-contained FORTRAN program-package - the third version
Description
Abstract A third version of Fourier analysis of XANES and EXAFS data, a self-contained FORTRAN program-package, is described. By the direct dialog between the user and the indirect command processor, based on XANES and EXAFS spectra, there is the possibility to obtain the electronic and structural parameters. An improved smoothed procedure is used to extract more informations from XANES spectra by second derivative analysis. The true energy position of maxima and the full width at half maximum (FWHM) ... Title of program: EXAFS (13,23,33,43,53,63) Catalogue Id: ACUF_v3_0 [ABRS] Nature of problem This paper is a third version of the program package by Aldea and Indrea. The present version has, in addition, the possibility to process the XANES spectrum based on an improved smoothing procedure in order to extract more informations by second derivative analysis. The true position of the peaks radial distribution function are obtained by determining the phase shift function. This function can be obtained by three distinct methods. Versions of this program held in the CPC repository in Mendeley Data ACUF_v1_0; EXAFS 1,2,3,4,5; 10.1016/0010-4655(80)90078-8 ACUF_v2_0; EXAFS 11,21,31,41,51,61; 10.1016/0010-4655(88)90158-0 ACUF_v3_0; EXAFS (13,23,33,43,53,63); 10.1016/0010-4655(90)90083-D This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)