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Poster Session

Poster Session II

4:00 pm – 6:00 pm, Wednesday June 18 Session H00 Oregon Convention Center, Exhibit Hall E
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Electronic structure analysis and radiative properties of neutral and charged FeH, CN, AlO, CH, OH, and H2

Poster 6
Presenter: Amanda Joy Neukirch (Los Alamos National Laboratory (LANL))
Authors: Isuru Ariyarathna (Los Alamos National Laboratory), Alexandros Androutsopoulos (Auburn University), Jordan Burkhardt (University of California San Diego), Jeffery Leiding (Los Alamos National Laboratory (LANL))

High-level gas-phase electronic structure analysis are indispensable for gaining useful insight on the chemical and physical processes that occur in gas plasmas. However, the plasma models and the predictions are highly dependent on the input data. Hence the utilization of ab initio tools for data generation and property prediction is preferred. In the present work, we have performed highly accurate theoretical analysis for neutral and ionic diatomic molecule species, namely FeH, CN, AlO, CH, OH, and H2. Specifically, we used multireference methods to study the reactions of ground and excited atomic or ionic fragments and investigate their molecular formation. We analysed their full potential energy profiles and report a series of their energy related properties and radiative properties.

Funding acknowledgement

This work was supported by the National Aeronautics and Space Administration (NASA) ROSES-NRA NNH20ZDA001N-XRP, Los Alamos National Laboratory (LANL) Laboratory Directed Research and Development program Project No. 20240039DR, and LANL's Laboratory Directed Research and Development program Project No. 20240737PRD1. LANL is operated by Triad National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. 89233218NCA000001

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