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

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

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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