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Calculation of the differential electron density variance in the general case of a noncentrosymmetric crystal

  • Solid State Physics
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Russian Physics Journal Aims and scope

Abstract

An expression is obtained for the mean square deviation (variance) of the differential (deformation or conduction) electron density σ2[Δρ(r)] in the general case of a noncentrosymmetric crystal. It takes into account all the possible covariances of the random quantities used in the calculation of Δρ(r), and all of them are expressed in terms of the parameters of σ2[|Fe(H)|] determined from a diffraction experiment. As a particular example of the expression, we use it to obtain the results previously obtained by foreign authors for a centrosymmetric crystal. The algorithm developed here may be used in a program system to calculate the electron density.

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Authors and Affiliations

  1. S. Ordzhonikidze State Geologic Exploration Institute, Moscow

    T. Yu. Lyubeznova & E. N. Treushnikov

Authors
  1. T. Yu. Lyubeznova
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  2. E. N. Treushnikov
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Additional information

A more complete and detailed exposition of this work is presented in the archived work [1].

Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 78–82, December, 1994.

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Lyubeznova, T.Y., Treushnikov, E.N. Calculation of the differential electron density variance in the general case of a noncentrosymmetric crystal. Russ Phys J 37, 1176–1180 (1994). https://doi.org/10.1007/BF00569799

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  • DOI: https://doi.org/10.1007/BF00569799

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