High Level Ab Initio Study Of The Rovibronic Spectrum Of Sulfur Monoxide (so): Diabatic Representation

Brady, Ryan

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https://hdl.handle.net/2142/116807 Copy

Description

Title

High Level Ab Initio Study Of The Rovibronic Spectrum Of Sulfur Monoxide (so): Diabatic Representation

Author(s)

Brady, Ryan

Contributor(s)

• Tennyson, Jonathan
• Yurchenko, Sergei N.
• Somogyi, Wilfrid
• Kim, Gap-Sue

Issue Date

2022-06-21

Keyword(s)

Linelists

Abstract

We present a high level ab initio study of the rovibronic spectra of Sulfur Monoxide (SO) using internally contracted multireference configuration interaction (IC-MRCI) method using aug-cc-pv5z basis sets and a fully diabatised model for the molecule. The diabatic model covers the lowest 13 singlet and triplet electronic states of SO $X^{3}\Sigma^{-}$, $a^{1}\Delta$, $b^{1}\Sigma^{+}$, $c^{1}\Sigma^{-}$, $A^{3\prime}\Delta$, $A^{3\prime\prime}\Sigma^{+}$, $A^3\Pi$, $B^{3}\Sigma^{-}$, $C^{3}\Pi$, $C^{3\prime}\Pi$, $d^{1}\Pi$, $e^{1}\Pi$, and $(3)^{1}\Pi$ ranging up to 66,800 \wn. The ab initio spectroscopic model includes potential energy curves, dipole and transition dipole moment curves, spin-orbit curves and electronic angular momentum curves. A diabatic representation is built by removing avoiding crossings between the $C^{3}\Pi$--$C^{3\prime}\Pi$ and $e^{1}\Pi$--$(3)^{1}\Pi$ states through a unitary transformation who's rotation angle is determined on the fly by enforcing smoothness properties of the diabatic potential energy curves. A rovibronic line list of SO is computed covering the wavelength range up to 167 nm.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116807

DOI

https://doi.org/10.15278/isms.2022.TC08

Copyright and License Information

Copyright 2022 held by the authors

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