• Login
    View Item 
    •   UBIR Home
    • Theses and Dissertations (ETDs)
    • 2019-06-01 UB Theses and Dissertations (public)
    • View Item
    •   UBIR Home
    • Theses and Dissertations (ETDs)
    • 2019-06-01 UB Theses and Dissertations (public)
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Analysis of f Element Compound Bonding and Properties Through Localized Orbital Descriptions By Density Functional Theory and Relativistic Multi-Configurational Wave Function Theory

    Thumbnail
    View/Open
    Duignan_buffalo_0656A_16535.pdf (15.37Mb)
    Date
    2019
    Author
    Duignan, Thomas
    Metadata
    Show full item record
    Abstract
    Various theoretical methods are employed in the analysis of the role of the f shell in chemical bonding and properties in lanthanide and actinide systems. Density functional theory calculations are parameterized and applied to both lanthanides and actinides to investigate claims of so-called degeneracy driven covalency in metal ligand bonding. Parameterized functionals are additionally evaluated based on performance in predicting molecular properties. More sophisticated wave function methods are used to obtain accurate electronic structure models with an analysis of localized molecular orbital descriptions. Additionally,an implementation of the computation of exact 2-componentrelativistic magnetic integrals is presented which may allow for the accurate computation of magnetic properties of heavy element systems.
    URI
    http://hdl.handle.net/10477/80046
    Collections
    • 2019-06-01 UB Theses and Dissertations (public)

    To add content to the repository or for technical support: Contact Us
     

     

    Browse

    All of UBIRCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsTypesThis CollectionBy Issue DateAuthorsTitlesSubjectsTypes

    My Account

    LoginRegister

    To add content to the repository or for technical support: Contact Us