University of Illinois Urbana-Champaign

Ab Initio Study Of The Excited States Of O2

Kim, Gap-Sue

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FC10_1.pptx
6331.pdf

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https://hdl.handle.net/2142/116791

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Title
Ab Initio Study Of The Excited States Of O2
Author(s)
Kim, Gap-Sue
Contributor(s)
  • Yurchenko, Sergei N.
  • Somogyi, Wilfrid
Issue Date
2022-06-24
Keyword(s)
Atmospheric science
Abstract
\chem{O_2} is important for spectroscopic applications in the IR, Visible and UV regions. In this work eight lowest electronic states were studied using the CASSCF and MRCI methods and the AV5Z basis sets with the D$_2h$ point group symmetry, namely $X$~$^3\Sigma^-_g$, $A$~$^3\Sigma^+_u$, $A'$~$^3\Delta_u$, $a$~$^1\Delta_g$, $b$~$^1\Sigma^+_g$, $c$~$^1\Sigma^-_u$ (bound), $C$~$^3\Pi_g$, $d$~$^1\Pi_g$ (unbound). Potential energy curves (PECs) for 8 electronic states and spin-orbit coupling, electronic angular moment and transition quadrupole moment curves for the five states $X$~$^3\Sigma^-_g$, $a$~$^1\Delta_g$, $b$~$^1\Sigma^+_g$, $d$~$^1\Pi_g$ and $C$~$^3\Pi_g$, were computed and used to predict rovibronic spectra and lifetimes of \chem{O_2}. Our aim is to construct an accurate ro-vibronic molecular line list for \chem{O_2}. This will require an empirical refinement of the \textit{ab initio} curves and will be considered in our future work.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116791
DOI
https://doi.org/10.15278/isms.2022.FC10
Copyright and License Information
Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY