"Low-momentum electrons'' and the electronic structure of small molecules

Hartmut Schmider

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    The electronic Husimi distribution eta((r) over right arrow,(p) over right arrow) is a ''fuzzy'' density in phase space. Sections through this function with a zero momentum variable ((p) over right arrow=0), are shown to be indicative of the spatial locations of chemical bonds and ''free electron pairs'' in molecules. The distribution eta((r) over right arrow;0) tends to focus on the inter-nuclear regions in position space. The Laplacian del(r)(2) eta((r) over right arrow;0), of the function may be used to enhance its diffuse features. The argument is made that the momentum-space Hessian of the Husimi function at the momentum-origin ((p) over right arrow=0), includes information about the ''flexibility'' of the electrons and the anisotropy of the latter. The diagonalization of this tensor supplies a pictorial map of preferred directions of electrons in the low-momentum, i.e., ''valence'' region of momentum space. Examples studied in this paper include the H-2, N-2, CH4, H2O, C2H4 and C6H6 systems in their Hartree-Fock approximation. (C) 1996 American Institute of Physics.
    Original languageEnglish
    JournalJournal of Chemical Physics
    Issue number9
    Pages (from-to)3627-3635
    Publication statusPublished - 1996

    Bibliographical note

    Copyright (1996) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.


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