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Regularized weighted sine least-squares spectral analysis for gas electron diffraction data.
- Source :
-
Journal of Chemical Physics . 11/7/2023, Vol. 159 Issue 17, p1-11. 11p. - Publication Year :
- 2023
-
Abstract
- Here, we present a new approach for obtaining radial distribution functions (RDF) from the electron diffraction data using a regularized weighted sine least-squares spectral analysis. It allows for explicitly transferring the measured experimental uncertainties in the reduced molecular scattering function to the produced RDF. We provide a numerical demonstration, discuss the uncertainties and correlations in the RDFs, and suggest a regularization parameter choice criterion. The approach is also applicable for other diffraction data, e.g., for x-ray or neutron diffraction of liquid samples. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 159
- Issue :
- 17
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 173469109
- Full Text :
- https://doi.org/10.1063/5.0168417