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Structure of the electron momentum density of atomic systems

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

The present paper addresses the controversial problem on the nonmonotonic behavior of the spherically-averaged momentum density γ(p) observed previously for some ground-state atoms based on the Roothaan-Hartree-Fock (RHF) wave functions of Clementi and Roetti. Highly accurate RHF wave functions of Koga et al. are used to study the existence of extrema in the momentum density γ(p) of all the neutral atoms from hydrogen to xenon. Three groups of atoms are clearly identified according to the nonmonotonicity parameter μ, whose value is either equal to, larger, or smaller than unity. Additionally, it is found that the function p−α γ(p) is (i) monotonically decreasing from the origin for α ≥ 0.75, (ii) convex for α ≥ 1.35, and (iii) logarithmically convex for α ≥ 3.64 for all the neutral atoms with nuclear charges Z = 1–54. Finally, these monotonicity properties are applied to derive simple yet general inequalities which involve three momentum moments 〈p t≥. These inequalities not only generalize similar inequalities reported so far but also allow us to correlate some fundamental atomic quantities, such as the electron-electron repulsion energy and the peak height of Compton profile, in a simple manner.

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Authors and Affiliations

  1. Instituto Carlos I de Física Téorica y Computacional and Departamento de Física Moderna, Facultad de Ciencias, Universidad de Granada, E-18071, Granada, Spain

    E. Romera & J. S. Dehesa

  2. Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido, 050, Japan

    Toshikatsu Koga

Authors
  1. E. Romera
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  2. Toshikatsu Koga
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  3. J. S. Dehesa
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Romera, E., Koga, T. & Dehesa, J.S. Structure of the electron momentum density of atomic systems. Z Phys D - Atoms, Molecules and Clusters 42, 251–257 (1997). https://doi.org/10.1007/s004600050363

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  • DOI: https://doi.org/10.1007/s004600050363

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