Ir, Visible, And Uv Line List Of Silicon Monoxide (sio) - A Hackathon Project

Adam, Ahmad Y.

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https://hdl.handle.net/2142/111235 Copy

Description

Title

Ir, Visible, And Uv Line List Of Silicon Monoxide (sio) - A Hackathon Project

Author(s)

Adam, Ahmad Y.

Contributor(s)

• Zapata Trujillo, Juan C.
• Yurchenko, Sergei N.
• Wright, Samuel
• Upadhyay, Apoorva
• Tennyson, Jonathan
• Syme, Anna-Maree
• Somogyi, Wilfrid
• Semenov, Mikhail
• Qu, Qianwei
• Owens, Alec
• Meltzer, Thomas
• Lynas-Gray, Anthony E.
• Gorman, Maire N.
• Donnelly, Shaun T. E.
• Dobney, Pria
• Cooper, Bridgette
• Clark, Victoria H.J.

Issue Date

2021-06-25

Keyword(s)

Small molecules

Abstract

We have produced a new line list for SiO covering IR, visible and UV regions by extending the ExoMol EBJT line list for SiO to include the $A\,{}^{1}\Pi$ and $E\,{}^{1}\Sigma^{+}$ electronic states. The line list was computed using empirical potential energy curves of the states $A$ and $E$ refined by fitting to 2168 experimentally derived energy levels of SiO determined from 38 vibronic bands from the $X$--$X$, $E$--$X$ and $A$--$X$ systems states through the MARVEL procedure. The transitions dipole moments for $E$--$X$ and $A$--$X$ were computed with ab initio methods at the MRCI level. The line list is suitable for temperatures up to 10000 K and for wavelengths up to 150 nm. We have run the SiO line list as a Hackthon project. It was carried out internationally across different time zones. The team was composed of subgroups responsible for different tasks: the MARVEL procedure, literature review, ab initio calculations, rovibrational calculations, spectrum simulations, etc. We believe it was a successful networking event during the COVID-19 pandemic time which facilitate a collaboration in the absence of travel.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111235

DOI

10.15278/isms.2021.FL12

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