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We present the first theoretical examination of the HOX\u22efSO<jats:sub>2<\/jats:sub> binary complexes and the associated trends due to halogen substitution. Reliable geometries were optimized at the CCSD(T)\/aug\u2010cc\u2010pV(T+d)Z level of theory for HOF and HOCl complexes. The HOBr and HOI complexes were optimized at the CCSD(T)\/aug\u2010cc\u2010pV(D+d)Z level of theory with the exception of the Br and I atoms which were modeled with an aug\u2010cc\u2010pwCVDZ\u2010PP pseudopotential. 27 HOX\u22efSO<jats:sub>2<\/jats:sub> complexes were characterized and the focal point method was employed to produce CCSDT(Q)\/CBS interaction energies. Natural Bond Orbital analysis and Symmetry Adapted Perturbation Theory were used to classify the nature of each principle interaction. The interaction energies of all HOX\u22efSO<jats:sub>2<\/jats:sub> complexes in this study ranged from 1.35 to 3.81\u2005kcal\u2009mol<jats:sup>\u22121<\/jats:sup>. The single\u2010interaction hydrogen bonded complexes spanned a range of 2.62 to 3.07\u2005kcal\u2009mol<jats:sup>\u22121<\/jats:sup>, while the single\u2010interaction halogen bonded complexes were far more sensitive to halogen substitution ranging from 1.35 to 3.06\u2005kcal\u2009mol<jats:sup>\u22121<\/jats:sup>, indicating that the two types of interactions are extremely competitive for heavier halogens. Our results provide insight into the interactions between HOX and SO<jats:sub>2<\/jats:sub> which may guide further research of related systems.<\/jats:p>","DOI":"10.1002\/cphc.202000746","type":"journal-article","created":{"date-parts":[[2020,10,22]],"date-time":"2020-10-22T13:07:29Z","timestamp":1603372049000},"page":"112-126","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["The HOX\u22efSO<sub>2<\/sub> (X=F, Cl, Br, I) Binary Complexes: Implications for Atmospheric Chemistry"],"prefix":"10.1002","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0618-6497","authenticated-orcid":false,"given":"Nathaniel L.","family":"Kitzmiller","sequence":"first","affiliation":[{"name":"Center for Computational Quantum Chemistry Department of Chemistry University of Georgia  Athens Georgia 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