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Carson L Tang¹, Justin M Turney¹, Henry F Schaefer¹

¹Center for Computational Quantum Chemistry, Department of Chemistry, University of Georgia, Athens, Georgia 30602, United States.

The Journal of Physical Chemistry. A

|August 4, 2025

Summary

This study presents the first high-level computational analysis of iodine trioxide (I2O3), a key atmospheric molecule. New isomers were discovered, advancing our understanding of iodine oxides and particle formation in the atmosphere.

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Area of Science:

Atmospheric chemistry
Computational chemistry
Chemical physics

Background:

Atmospheric iodine chemistry is increasingly important due to rising iodine emissions.
Iodine oxides (I2O3-5) are critical precursors for atmospheric particle formation.
Iodine trioxide (I2O3) is the simplest iodine oxide involved in particle formation but remains atmospherically undetected.

Purpose of the Study:

To provide accurate theoretical characterizations of iodine trioxide (I2O3) using high-level computational methods.
To investigate the potential energy surface of I2O3 and discover new isomers.
To assess the performance of various computational methods and DFT functionals for atmospheric chemistry applications.

Main Methods:

Geometries of I2O3 were optimized using the CCSD(T)/aug-cc-pwCVTZ-PP level of theory.
Harmonic vibrational frequencies were computed at the CCSD(T)/aug-cc-pwCVTZ-PP level.
High-level CCSDT(Q) calculations with extrapolation to the Complete Basis Set (CBS) limit were performed for accurate energetics.

Main Results:

The study presents the first geometries optimized exclusively with coupled-cluster theory (CCSD(T)).
New isomers of I2O3 were identified on its potential energy surface.
Accurate I2O3 energetics were obtained, including zero-point vibrational and scalar relativistic corrections.

Conclusions:

This work provides a robust theoretical foundation for understanding I2O3.
The discovery of new isomers expands the known chemistry of iodine oxides.
The assessment of computational methods offers guidance for future atmospheric chemistry studies.