Premium
Error estimates on bond‐length and angle corrections from TLS analysis
Author(s) -
Haestier James,
Sadki Mustapha,
Thompson Amber L.,
Watkin David
Publication year - 2008
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889808005463
Subject(s) - bond length , libration (molecule) , anisotropy , tensor (intrinsic definition) , physics , displacement (psychology) , function (biology) , computational physics , molecular geometry , molecule , classical mechanics , geometry , optics , mathematics , quantum mechanics , psychology , point (geometry) , evolutionary biology , psychotherapist , biology
Librational motion within a crystal structure distorts the measured bond distances and angles from their physical values. TLS analysis of a rigid molecule or a rigid part of a molecule allows the calculation of bond‐length and angle corrections. Until now, no estimate of the error on these corrections has been available. A method is presented for propagating the errors on the anisotropic displacement parameters (ADPs) to the bond‐length and angle corrections which are a function of the libration tensor. The numerical significance of approximations made during the calculation is discussed.