A simple approach to estimate isotropic displacement parameters for hydrogen atoms.
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.
Department of Chemistry, University of Copenhagen, Universitetsparken 5, Copenhagen, DK-2100, Denmark.
Anders Østergaard
AØ
Madsen
Department of Chemistry, University of Copenhagen, Universitetsparken 5, Copenhagen, DK-2100, Denmark.
Anna Agnieszka
AA
Hoser
displacement parameters; hydrogen atoms; isotropic thermal motion