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A simple approach to estimate isotropic displacement parameters for hydrogen atoms
Author(s) -
Madsen Anders Østergaard,
Hoser Anna Agnieszka
Publication year - 2015
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.742
H-Index - 83
ISSN - 2053-2733
DOI - 10.1107/s2053273314025133
Subject(s) - simple (philosophy) , isotropy , displacement (psychology) , materials science , hydrogen , mechanics , physics , optics , quantum mechanics , psychology , philosophy , epistemology , psychotherapist
A simple combination of riding motion and an additive term is sufficient to estimate the temperature‐dependent isotropic displacement parameters of hydrogen atoms, for use in X‐ray structure refinements. The approach is validated against neutron diffraction data, and gives reasonable estimates in a very large temperature range (10–300 K). The model can be readily implemented in common structure refinement programs without auxiliary software.