Constrained hartree-fock wavefunctions using experimental x-ray diffraction data

Daniel Grimwood

    Research output: ThesisDoctoral Thesis

    9 Downloads (Pure)

    Abstract

    [Truncated] The aim of this work is to develop and use experimental X-ray diffraction data as a constraint on crystal Hartree-Fock calculations based on the superposition of isolated molecules model. This thesis also examines the effect that introducing experimental data has on the isolated molecules in the model. The literature regarding the determination of such "experimental wavefunctions" has been thoroughly reviewed. In particular, the ideas used in this thesis are shown to be closely related to the seminal work of Mukherji & Karplus (1963) and Byers Brown (1966). The equations for the constrained Hartree-Fock model using isolated molecular fragments are explicitly derived including secondary extinction effects, anisotropic displacement effects, and different choices for the molecular fragments. The equations are valid for both centro- and non-centrosymmetric crystals.
    Original languageEnglish
    QualificationDoctor of Philosophy
    Awarding Institution
    • The University of Western Australia
    DOIs
    Publication statusUnpublished - 2002

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