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Updated: Jan 2, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
IO(X2Π)-Ar cluster: ab initio potential energy surface and dynamical computations.
1Laboratoire de Recherche d'Etude des Milieux Ionisés et Réactifs (EMIR), Institut Préparatoire aux Etudes d'Ingénieurs de Monastir, Université de Monastir, Tunisia.
Iodine oxide (IO) forms a stable complex with argon (Ar) in the atmosphere. This van der Waals complex is important for understanding atmospheric iodine chemistry and related physical chemical processes.
Area of Science:
- Atmospheric Chemistry
- Physical Chemistry
- Spectroscopy
Background:
- Iodine oxide (IO) is a key tropospheric molecule.
- Understanding IO-Ar interactions is crucial for atmospheric processes.
Purpose of the Study:
- Map potential energy surfaces (PESs) for the IO-Ar van der Waals system.
- Investigate the stability and atmospheric relevance of the Ar-IO complex.
Main Methods:
- Coupled cluster calculations [RCCSD(T)] extrapolated to the complete basis set (CBS) limit.
- Scattering calculations considering spin-orbit and Renner-Teller effects.
Main Results:
- Identified a linear Ar-IO complex as the global minimum on the PESs.
- Observed oscillatory structures in integral cross-sections, similar to NO-Ar.
- Confirmed the stability of the Ar-IO complex against dissociation.
Conclusions:
- The Ar-IO complex is stable and can exist in the atmosphere.
- This complex plays a role in atmospheric iodine compound physical chemical processes.
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