Simplified method of analysis by Fourier transform of XAFS data and bond length determination of some Fe compounds using Mathcad

  Neetu Parsai,  Ravindra Parsai

X-ray absorption fine structure (XAFS) data analysis method has been demonstrated for some Iron compounds. Theoretical calculations of XAFS data has been done in software Mathcad. Different XAFS parameters of XAFS equation have been calculated. The phase shift parameter has been calculated from the experimental data using LSS method. The backscattering amplitude has been taken from standard table of Mckale. Other parameters have been taken from crystallographic data table. These parameters have been used as input to the XAFS equation to generate theoretical XAFS data. The XAFS data and its Fourier transform agree well with the corresponding experimental data. First shell bond length has been calculated from theoretical and experimental data of magnitude of Fourier transform. The first shell bond length has also been calculated using LSS method. The values of bond lengths calculated theoretically for the first coordination shell agrees well with the experimental values, crystallographic values and the values obtained from LSS method.

Keywords- Key words: Absorption, Mathcad, XAFS, Bond length

Unique Identification Number - IJEDR1702251
Page Number(s) - 1603-1607
Pubished in - Volume 5 | Issue 2 | June 2017
DOI (Digital Object Identifier) -   
Publisher - IJEDR (ISSN - 2321-9939)

  Neetu Parsai,  Ravindra Parsai,   "Simplified method of analysis by Fourier transform of XAFS data and bond length determination of some Fe compounds using Mathcad", International Journal of Engineering Development and Research (IJEDR), ISSN:2321-9939, Volume.5, Issue 2, pp.1603-1607, June 2017, Available at :http://www.ijedr.org/papers/IJEDR1702251.pdf