An ab initio study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representation

Abstract

We present an ab initio study of the rovibronic spectra of sulfur monoxide (${}^{32}$S${}^{16}$O) using internally contracted multireference confoguration interaction (ic-MRCI) method and aug-cc-pV5Z basis sets. It covers 13 electronic states $X^3{\Sigma }^{-}$, $a^1\Delta$, $b^1{\Sigma }^{+}$, $c^1{\Sigma }^{-}$, $A^{\prime \prime 3}{\Sigma }^{+}$, $A^{\prime 3}\Delta$, $A^3\Pi$, $B^3{\Sigma }^{-}$, $C^3\Pi$, $d^1\Pi$, $e^1\Pi$, $C^{\prime 3}\Pi$, and $(3{)}^1\Pi$ ranging up to 66800 cm${}^{-1}$. The ab initio spectroscopic model includes 13 potential energy curves, 23 dipole and transition dipole moment curves, 23 spin-orbit curves, and 14 electronic angular momentum curves. A diabatic representation is built by removing the avoided crossings between the spatially degenerate pairs $C^3\Pi -C^{\prime 3}\Pi$ and $e^1\Pi -(3{)}^1\Pi$ through a property-based diabatisation method. We also present non-adiabatic couplings and diabatic couplings for these avoided crossing systems. All phases for our coupling curves are defined, and consistent, providing the first fully reproducible spectroscopic model of SO covering the wavelength range longer than 147 nm. Finally, an ab initio rovibronic spectrum of SO is computed.

arXiv comment15 pages, 14 figures

References in corpus (6)

• The Cologne Database for Molecular Spectroscopy, CDMS, in the Virtual Atomic and Molecular Data Centre, VAMDC
• ExoMol: molecular line lists for exoplanet and other atmospheres
• The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres
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• Early Release Science of the Exoplanet WASP-39b with JWST NIRSpec G395H
• Photochemically-produced SO${}_2$ in the atmosphere of WASP-39b
• Sulphur dioxide in the mid-infrared transmission spectrum of WASP-39b
• ExoMol line lists -- LVI: The SO line list, MARVEL analysis of experimental transition data and refinement of the spectroscopic model
• The molecular chemistry of Type Ibc supernovae, and diagnostic potential with the James Webb Space Telescope
• ExoMol line lists -- LIII: Empirical Rovibronic spectra of Yttrium Oxide (YO)
• An ab initio spectroscopic model of the molecular oxygen atmospheric and infrared bands