GNXAS: A SOFTWARE PACKAGE FOR ADVANCED EXAFS MULTIPLE-SCATTERING CALCULATIONS AND DATA-ANALYSIS
作者： Adriano Filipponi , Andrea Di Cicco
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摘要: Computational and theoretical advances for the interpretation of x-ray absorption spectro- scopy (XAS) cross-section, associated extended file structure (EXAFS), originally published in Phys. Rev. B 52, 15122 15135, (1995), are at basis an advanced software package EXAFS data analysis, denominated GNXAS. This is composed a series FOR- TRAN programs data-analysis (including main codes crymol, phagen, gnpeak, gnxas, fitheo) together with several utility sample optimization, automatic background sub- traction, edge analysis. The GNXAS allows scientists to perform accurate multiple-scattering calculations XAS cross-section achieving reliable refinement structural models short-range. These characteristics useful take full advantage high quality obtained modern synchrotron radiation facilities. philosophy, methodology, practical usage aspects described details this paper. procedures estimation statistical errors analysis liquid highly disordered systems also discussed. A list references on development method applications various scientific fields included. content paper can be regarded as documentation guide proper current version software.
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