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Extraction of electron-density matrix from X-ray diffraction data

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Authors :
Document type : Article de périodique (Journal article) – Article de recherche
Abstract :

The problem of the electron-density matrix extraction from X-ray diffraction data is analysed. A judicious least-squares method is used to calculate this density matrix from the observed amplitudes of cyanuric acid crystal. This test results in a failure and the reasons are outlined.
Publication date : 1977
Journal information : "Societe Scientifique de Bruxelles. Annales. Sciences Mathematiques, Astronomiques et Physiques" - Vol. 91, no. 1, p. 39-53 (1977)
Peer reviewed : yes
issn : 0037-959X
Publication status : Publié
Affiliation : UCL - FSA/INMA - Département d'ingénierie mathématique
Links :
Bibliographic reference Pierre, C. ; Leroy, Georges ; Magnus, Alphonse. Extraction of electron-density matrix from X-ray diffraction data. In: Societe Scientifique de Bruxelles. Annales. Sciences Mathematiques, Astronomiques et Physiques, Vol. 91, no. 1, p. 39-53 (1977)
Permanent URL http://hdl.handle.net/2078.1/66636