The calculation of photoionization cross-sections plays a key role in spectral assignments from modeling and simulation. In this work, we provide formal relationships between pole strengths, which are proportional to the photoionization cross-section, and terms related to the Natural Ionization Orbital (NIO) model for ΔSCF calculations. Pole strength values computed using the two approaches developed for ΔSCF calculations demonstrate excellent agreement with an electron propagator theory model. Benchmark studies and an application of the NIO model to the challenging case of the LiB<sub>6</sub><sup>–</sup> photoionization spectrum will be presented.

Improving photoionization spectral assignments from calculations using the natural ionization orbitals model

ACS Spring Meeting 2021

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