Regularized weighted sine least-squares spectral analysis for gas electron diffraction data

被引:1
|
作者
Tikhonov, Denis S. [1 ,2 ]
机构
[1] Deutsch Elektronen Synchrotron DESY, Notkestr 85, D-22607 Hamburg, Germany
[2] Free Moscow Univ, Moscow, Russia
来源
JOURNAL OF CHEMICAL PHYSICS | 2023年 / 159卷 / 17期
关键词
MOLECULAR-STRUCTURE; ULTRAFAST DIFFRACTION; VIBRATIONAL KINETICS; STRUCTURAL DYNAMICS; RIDGE REGRESSION; PHASE; SEARCH;
D O I
10.1063/5.0168417
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页数:11
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