Determination of a one-electron reduced density matrix using a coupled pseudo-atom model and a set of complementary scattering data

A possible model of one‐electron reduced density matrices is presented, adapted from the Hansen–Coppens pseudo‐atomic description of electron density [Hansen & Coppens (1978). Acta Cryst. A34, 909–913]. Potential benefits from a joint refinement of the model from X‐ray diffraction and deep inela...

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Bibliographic Details
Published in:Acta crystallographica. Section A, Foundations of crystallography Foundations of crystallography, 2007-05, Vol.63 (3), p.234-238
Main Author: Gillet, Jean-Michel
Format: Article
Language:English
Subjects:
Crystallography
Density
Diffraction
one-electron reduced density matrix
pseudo-atom model
X-rays
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Summary:A possible model of one‐electron reduced density matrices is presented, adapted from the Hansen–Coppens pseudo‐atomic description of electron density [Hansen & Coppens (1978). Acta Cryst. A34, 909–913]. Potential benefits from a joint refinement of the model from X‐ray diffraction and deep inelastic scattering data are illustrated.
ISSN:0108-7673
1600-5724
2053-2733
DOI:10.1107/S0108767307001663