Accounting for instrument resolution in the pair distribution functions obtained from total scattering data using Hermite functions.

ABSTRACT: The use of Hermite functions to describe pair distribution functions (PDFs) from total scattering data was previously proposed by Krylov & Vvedenskii [J. Non-Cryst. Solids (1995), 192-193, 683-687]. Hermite functions have a suitable form for describing both the total scattering data and the PDF, and have the useful feature that they are eigenfunctions of the Fourier transform operation. We demonstrate that, by fitting Hermite functions to total scattering data, it is possible to take into account the effects of experimental resolution when deriving the PDF from the scattering data. This is particularly advantageous for neutron time-of-flight data, where different banks of detectors have different resolution functions and the resolution widths vary with the size of the scatter

SUBMITTER: Wang S 

PROVIDER: S-EPMC12321014 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature