A parity function for studying the molecular electronic structure

Hartmut Schmider

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    Abstract

    Sections through the molecular Wigner function with zero momentum variable are shown to provide important information about the off-diagonal regions of the spinless one-particle reduced density matrix. Since these regions are characteristic for the bonding situation in molecules, the sections are qualitatively even more affected by the presence of chemical bonds than a complementary projection, the reciprocal form factor. In this paper we discuss, on the grounds of a variety of examples, how this rather simple function may aid the understanding of the chemical bond on a one-particle level. (C) 1996 American Institute of Physics.
    Original languageEnglish
    JournalJournal of Chemical Physics
    Volume105
    Issue number24
    Pages (from-to)11134-11142
    ISSN0021-9606
    DOIs
    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.

    Keywords

    • WIGNER FUNCTION
    • PHASE-SPACE FUNCTION
    • ATOMIC-STRUCTURE
    • OPERATOR
    • REDUCED DENSITY-MATRIX

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