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We present an ab initio study of the rovibronic spectra of sulfur monoxide($^{32}$S$^{16}$O) using internally contracted multireference confogurationinteraction (ic-MRCI) method and aug-cc-pV5Z basis sets. It covers 13electronic states $X^{3}\Sigma^{-}$, $a^{1}\Delta$, $b^{1}\Sigma^{+}$,$c^{1}\Sigma^{-}$, $A^{\prime\prime 3}\Sigma^{+}$, $A^{\prime 3}\Delta$,$A^{3}\Pi$, $B^{3}\Sigma^{-}$, $C^{3}\Pi$, $d^{1}\Pi$, $e^{1}\Pi$, $C^{\prime3}\Pi$, and $(3)^{1}\Pi$ ranging up to 66800 cm$^{-1}$. The ab initiospectroscopic model includes 13 potential energy curves, 23 dipole andtransition dipole moment curves, 23 spin-orbit curves, and 14 electronicangular momentum curves. A diabatic representation is built by removing theavoided crossings between the spatially degenerate pairs $C^{3}\Pi - C^{\prime3}\Pi$ and $e^{1}\Pi - (3)^{1}\Pi$ through a property-based diabatisationmethod. We also present non-adiabatic couplings and diabatic couplings forthese avoided crossing systems. All phases for our coupling curves are defined,and consistent, providing the first fully reproducible spectroscopic model ofSO covering the wavelength range longer than 147 nm. Finally, an ab initiorovibronic spectrum of SO is computed.

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