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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.
Subject(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.
Issue Date:2021-06-25
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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