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Accurate theoretical predictions on the mechanisms of OSiS formation and its dissociation channels

Abstract : Multireference configuration interaction calculations are performed to investigate the potential energy surface of the S+SiO and O+SiS reactions, which are of astrochemical relevance. Several singlet and triplet electronic states are calculated in order to explore the reaction paths. It is shown that although collisions with ground-state reactants do not lead to the OSiS molecule adiabatically, the probabilities for such a spin-forbidden process are high. It is also predicted that SiS is easily converted to SiO. Spin orbit couplings and other properties are also calculated and several electronic states are explored.
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Submitted on : Monday, June 13, 2022 - 5:35:58 PM
Last modification on : Saturday, June 25, 2022 - 3:06:32 AM

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M. A. M. Paiva, B. Lefloch, B. R. L. Galvão. Accurate theoretical predictions on the mechanisms of OSiS formation and its dissociation channels. Monthly Notices of the Royal Astronomical Society, 2018, 481, pp.1858-1861. ⟨10.1093/mnras/sty2382⟩. ⟨insu-03693514⟩

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