Ab Initio Study Of The Excited States Of O2

Kim, Gap-Sue

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

Description

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

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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