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    Nuclear Dynamics in the Molecular Convergent Close-Coupling Method

    Scarlett L 2021.pdf (12.05Mb)
    Access Status
    Open access
    Authors
    Scarlett, Liam
    Date
    2021
    Supervisor
    Dmitry Fursa
    Igor Bray
    Type
    Thesis
    Award
    PhD
    
    Metadata
    Show full item record
    Faculty
    Science and Engineering
    School
    School of Electrical Engineering, Computing and Mathematical Sciences
    URI
    http://hdl.handle.net/20.500.11937/87913
    Collection
    • Curtin Theses
    Abstract

    Theoretical and computational modelling of collisions between electrons and the hydrogen molecule (H2) as well as its five isotopologues has been conducted. The technique applied is the molecular convergent close-coupling (MCCC) method, with a particular focus on the treatment of nuclear dynamics in the MCCC calculations. Cross sections for over 60,000 vibrationally-resolved transitions have been calculated within the adiabatic-nuclei approximation, and a new vibrational-electronic close-coupling method has been developed to study resonant electron-molecule collisions.

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