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    Visualizing Quantum Reactive Scattering Dynamics

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    Warehime_umd_0117E_16203.pdf (4.347Mb)
    No. of downloads: 233

    Date
    2015
    Author
    Warehime, Michael
    Advisor
    Alexander, Millard H
    DRUM DOI
    https://doi.org/10.13016/M2Q33B
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    Abstract
    The Born-Oppenheimer approximation, which allows a decoupling of electronic and nuclear motion, underlies the investigation of molecular dynamics. In some cases this decoupling is not possible, so that nuclear motion can induce changes in electronic state. It is then necessary to account for collision-induced transitions between multiple potential energy surfaces. This is an inherently quantum phenomena. In this dissertation we present a new way to visualize these non-adiabatic transitions in chemical reactions of open-shell atoms. Toward this end, we have developed new algorithms and developed a MATLAB-based software suite for simulating non-adiabatic reactions. We have also determined new molecular potential energy surfaces and their couplings required to simulate the reactive dynamics.
    URI
    http://hdl.handle.net/1903/16699
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    • Chemistry & Biochemistry Theses and Dissertations
    • Physics Theses and Dissertations
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    DRUM is brought to you by the University of Maryland Libraries
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