University of Illinois Urbana-Champaign

Electronic Structure Of The Ground And Excited States Of Europium Oxide (euo)

Welch, Bradley

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WC03_1.pptx
6419.pdf

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https://hdl.handle.net/2142/116857

Description

Title
Electronic Structure Of The Ground And Excited States Of Europium Oxide (euo)
Author(s)
Welch, Bradley
Contributor(s)
  • Wilson, Angela K.
  • S. Almeida, Nuno M.
Issue Date
2022-06-22
Keyword(s)
Electronic structure, potential energy surfaces
Abstract
Despite being subject to numerous single reference computations, Europium Oxide (EuO) to date has not had its electronic structure studied with multireference methods. High-level ab initio approaches were performed detailing its numerous excited states, and spin multiplicities. Complete active space self-consistent field (CASSCF) and multireference configuration interaction (MRCI) was utilized to compute the ground and excited state properties of EuO. The potential energy curves for the ground, excited states, and different dissociation channels are explored. Spin-orbit corrections were performed with the Breit-Pauli hamiltonian. When available comparisons to experiment are made.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116857
DOI
https://doi.org/10.15278/isms.2022.WC03
Copyright and License Information
Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY