The Remarkable I2O3 Molecule: A New View from Theory

Tang, Carson L.; Turney, Justin M.; Schaefer, Henry F.

doi:10.1021/acs.jpca.5c04243

The Remarkable I₂O₃ Molecule: A New View from Theory

Journal Article · Sun Aug 03 00:00:00 EDT 2025 · The Journal of Physical Chemistry A

DOI:https://doi.org/10.1021/acs.jpca.5c04243· OSTI ID:2583422

^[1]; Turney, Justin M. ^[1]; ^[1]

Univ. of Georgia, Athens, GA (United States)

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 with CCSD(T). Harmonic vibrational frequencies were computed at the same level of theory. Final energetics were obtained using the very high level CCSDT(Q) method with basis sets up to quintuple-zeta cardinality (aug-cc-pwCV5Z-PP) and extrapolated to the CBS limit to yield CCSDT(Q)/CBS//CCSD(T)/aug-cc-pwCVTZ-PP energies. These energies include harmonic zero-point vibrational energy corrections and scalar relativistic energy corrections. Additionally, this study discovers new isomers along the I₂O₃ potential energy surface, a novel contribution to the field. The performance of different computational methods and DFT functionals commonly used in atmospheric chemistry is also assessed relative to high-level theoretical methods.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Georgia, Athens, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018412

OSTI ID:: 2583422

Alternate ID(s):: OSTI ID: 3030223

Journal Information:: The Journal of Physical Chemistry A, Journal Name: The Journal of Physical Chemistry A; ISSN 1089-5639; ISSN 1520-5215

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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