University of Illinois Urbana-Champaign

Exomol Rovibronic Line List And Temperature Dependent Photodissociation Cross Section Calculations For Oh From Ab Initio Electronic Structure Calculations

Mitev, Georgi B.

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TC07_1.pptx
5988.pdf

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https://hdl.handle.net/2142/116514

Description

Title
Exomol Rovibronic Line List And Temperature Dependent Photodissociation Cross Section Calculations For Oh From Ab Initio Electronic Structure Calculations
Author(s)
Mitev, Georgi B.
Contributor(s)
  • Yurchenko, Sergei N.
  • Tennyson, Jonathan
Issue Date
2022-06-21
Keyword(s)
Linelists
Abstract
OH spectroscopy has been heavily studied due to its importance in combustion, atmospheric and interstellar chemistry, and as a key constituent of the Earth's atmosphere. Recently, OH has been detected in the atmosphere of the Ulta-Hot Jupiter WASP-76b and has also been found in the stellar spectra of M-dwarfs\footnote{R. Landman, A. Sánchez-López, P. Mollière, A. Y. Kesseli, A. J. Louca, I. A. G. Snellen, \emph{A\&A}, 2021, \textbf{656}, A119}. Novel MolPro electronic structure calculations for ground and excited electronic state PECs will be presented along with associated coupling curves and (transition) dipole moments. These \textit{ab initio} calculations are used to produce a ExoMol rovibronic linelist using the programs Duo and ExoCross. Photodissociation is a primary destructor of OH in diffuse interstellar clouds, particularly the direct X~$^2\Pi \rightarrow~1^2\Sigma^-$ photodissociation. A~$^2\Sigma^+$ predissociation is also studied. Temperature-dependent photodissociation cross sections using the method established by Pezzella et al.\footnote{M. Pezzella, J. Tennyson, S. N. Yurchenko, \emph{Phys. Chem. Chem. Phys.}, 2021, \textbf{23}, 16390} are calculated and presented. Gaussian line profile optimization of photodissociation cross sections has been automated and applied to the cases of direct photodissociation for OH, HCl, and HCN.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116514
DOI
https://doi.org/10.15278/isms.2022.TC07
Copyright and License Information
Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY