Electronic density from structure factor determination in small deformed crystals

Authors

  • Mihai V. Putz

    Corresponding author
    1. Dipartimento di Chimica, and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIUR, Università della Calabria, Arcavacata di Rende (CS), I-87030, Italy
    Current affiliation:
    1. Department of Chemistry, West University of Timisoara (Romania)
    • Dipartimento di Chimica, and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIUR, Università della Calabria, Arcavacata di Rende (CS), I-87030, Italy
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Abstract

Starting from the integrated reflectivity expression, in the framework of dynamical X-ray diffraction in small deformed crystals, there are derived the analytical formulae of Pendellösung and the associated structure factor, within symmetrical Laue diffraction geometry without absorption. The current approach provides the electronic density Fourier expansion. A movie for the electronic maps counting different elastic deformations is computed for the case of Si (fcc) structure. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 222–231, 2003

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