An <i>ab Initio</i> Study Of Electronically Excited States Of Sin And So

Kim, Gap-Sue

Permalink

https://hdl.handle.net/2142/111489 Copy

Description

Title

An ab Initio Study Of Electronically Excited States Of Sin And So

Author(s)

Kim, Gap-Sue

Contributor(s)

• Yurchenko, Sergei N.
• Semenov, Mikhail
• Somogyi, Wilfrid
• Clark, Nicholas
• Brady, Ryan

Issue Date

2021-06-22

Keyword(s)

Linelists

Abstract

CASSCF + MRCI calculations for the diatomic molecules, SiN and SO, have been performed using the C$_{2v}$ point group symmetry. For SiN, five lowest bound electronic have been were considered, $X$~$^2\Sigma^+$, $A$~$^2\Pi$, $B$~$^2\Sigma^+$, $a$~$^4\Pi$, $b$~$^4\Sigma^+$, while for SO, 9 electronic states were selected, $X$~$^3\Sigma^-$, $A$~$^3\Pi$, $A'$~$^3\Delta$, $A''$~$^3\Sigma^+$, $B$~$^3\Sigma^-$, $C$~$^3\Pi$, $a$~$^1\Delta$, $b$~$^1\Sigma^+$ and $c$~$^1\Sigma^-$, due to their importance for the spectroscopic applications in the IR, Visible and UV regions. For all the excited states potential energy, electronic angular momenta, spin orbit and (transition) dipole moment curves were generated. We use these \textit{ab initio} curves to predict rovibronic spectra of SO and SiN as well as their lifetimes. We aim to construct accurate molecular line lists for these molecules, which will require an empirical refinement of the \textit{ab initio} curves in order to improve the quality of the predictions of experimental spectra.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111489

DOI

10.15278/isms.2021.TF05

Owning Collections