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

Daniel Grimwood

    Research output: ThesisDoctoral Thesis

    27 Downloads (Pure)


    [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
    Publication statusUnpublished - 2002

    Take-down notice

    • This thesis has been made available in the UWA Profiles and Research Repository as part of a UWA Library project to digitise and make available theses completed before 2003. If you are the author of this thesis and would like it removed from the UWA Profiles and Research Repository, please contact [email protected]


    Dive into the research topics of 'Constrained hartree-fock wavefunctions using experimental x-ray diffraction data'. Together they form a unique fingerprint.

    Cite this