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Gilbert Grell

Spherically symmetric continuum approach to the simulation of molecular ionization processes

Universität Rostock, 2019

Abstract: Photoelectron and autoionization spectroscopy are widespread tools to analyze the molecular electronic structure. An unambiguous assignment of the experimental data is often only possible with support from theoretical modeling. Unfortunately, the quantum mechanical simulation of the outgoing electron is not feasible for many scientifically interesting molecules. This thesis suggests a spherically symmetric continuum orbital model that takes into account the spherically averaged molecular potential to improve the description of the outgoing electrons.

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