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Past, Present and Future of Charge Density and Density Matrix Refinements

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Modern Charge-Density Analysis

Abstract

Basic theoretical and some practical aspects of the interpretation of X-ray scattering experiments are described. Our focus is on model building and refinement associated with retrieving information related to electron density matrices from the measured data. The ill-posed nature of this inverse problem is emphasised and the physical significance, reliability and reproducibility of the properties obtained by data fitting are discussed through representative examples taken from recent studies. A special attention is devoted to the pseudoatom formalism widely used to interpret high-resolution single-crystal X-ray diffraction data to map the static electron distribution in solids.

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Acknowledgments

J.-M. Gillet would like to thank D. Sivia for fruitful discussions on combined data treatment. CNRS and Agence Nationale pour la Recherche (CEDA project) are also thanked for financial support. T. Koritsanszky acknowledges the support of the German Science Foundation (SPP 1178: “Experimental Electron Density as the Key to Understand Chemical Bonding”).

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Authors and Affiliations

  1. Structures, Propriétés et Modélisation des Solides, UMR8580, Ecole Centrale Paris, Grande Voie des Vignes, 92295, Chatenay-Malabry Cedex, France

    Jean-Michel Gillet

  2. Department of Chemistry, Computational Science Program, Middle Tennessee State University, Murfreesboro, TN, 37132, USA

    Tibor Koritsanszky

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  1. Jean-Michel Gillet
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  2. Tibor Koritsanszky
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Correspondence to Jean-Michel Gillet .

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  1. Istit. di Scienze e Tecn. Molec. del CNR, c/o Dipt di Chim. Fis. ed Elettrochim., CNR-ISTM, Via Golgi 19, Milano, 20133, Italy

    Carlo Gatti

  2. , Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, Bern, 3012, Switzerland

    Piero Macchi

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Gillet, JM., Koritsanszky, T. (2011). Past, Present and Future of Charge Density and Density Matrix Refinements. In: Gatti, C., Macchi, P. (eds) Modern Charge-Density Analysis. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-3836-4_5

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