The Remarkable I₂O₃ Molecule: A New View from Theory.

ABSTRACT: Atmospheric iodine chemistry has garnered increasing attention as a result of increased iodine emissions. A key subset of this chemistry involves iodine oxides (I₂O_2-5), which serve as precursors to particle formation. Among these, I₂O₃ is the simplest iodine oxide involved in particle formation, but it has remained undetected in the atmosphere. Previous theoretical studies have characterized this peculiar molecule, primarily using energies to refine geometries obtained at low levels of theory. Due to the reemerging interest in I₂O₃, this study presents geometries optimized at the CCSD(T)/aug-cc-pwCVTZ-PP level of theory─marking the first instance, to the best of our knowledge, where this system has been studied exclusively

SUBMITTER: Tang CL 

PROVIDER: S-EPMC12359116 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature