Regularized weighted sine least-squares spectral analysis for gas electron diffraction data.
J Chem Phys
; 159(17)2023 Nov 07.
Article
em En
| MEDLINE
| ID: mdl-37909450
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.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Alemanha