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

We present an study of the rovibronic spectra of sulphur monoxide (SO) using internally contracted multireference configuration interaction (ic-MRCI) method and aug-cc-pV5Z basis sets. It covers 13 electronic states XΣ, aΔ, bΣ, cΣ, A''Σ, A'Δ, AΠ, BΣ, CΠ, dΠ, eΠ, C'Π, and (3)Π ranging up to 66 800 cm. The 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 CΠ-C'Π and eΠ-(3)Π 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 rovibronic spectrum of SO is computed.