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The H attack at Br and subsequent Br\u2013O cleavage were found to proceed barrierlessly. The slightly submerged transition state lies \u22120.2\u00a0kcal mol\u22121 lower in energy than the reactants and produces OH and HBr. The two other studied reaction paths are the radical substitution to produce H2O and Br with a 4.0\u00a0kcal mol\u22121 barrier and the abstraction at hydrogen to produce BrO and H2 with an 11.2\u00a0kcal mol\u22121 barrier. The final product energies lie \u221237.2, \u221267.9, and \u22127.3\u00a0kcal mol\u22121 lower in energy than reactants, HOBr + H, for the sets of products OH + HBr, H2O + Br, and H2 + BrO, respectively. Additive corrections computed for the final energetics, particularly the zero-point vibrational energies and spin\u2013orbit corrections, significantly impacted the final stationary point energies, with corrections up to 6.2\u00a0kcal mol\u22121.<\/jats:p>","DOI":"10.1063\/5.0200276","type":"journal-article","created":{"date-parts":[[2024,3,22]],"date-time":"2024-03-22T09:48:23Z","timestamp":1711100903000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Convergent <i>ab\u00a0initio<\/i> analysis of the multi-channel HOBr + H reaction"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-9826-2381","authenticated-orcid":false,"given":"Ian T.","family":"Beck","sequence":"first","affiliation":[{"name":"Department of Chemistry and Center for Computational Quantum Chemistry , University of Georgia, Athens, Georgia 30602, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8908-8157","authenticated-orcid":false,"given":"Mitchell E.","family":"Lahm","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Center for Computational Quantum Chemistry , University of Georgia, Athens, Georgia 30602, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6530-7466","authenticated-orcid":false,"given":"Gary E.","family":"Douberly","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Center for Computational Quantum Chemistry , University of Georgia, Athens, Georgia 30602, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0252-2083","authenticated-orcid":false,"suffix":"III","given":"Henry F.","family":"Schaefer","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Center for Computational Quantum Chemistry , University of Georgia, Athens, Georgia 30602, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,3,22]]},"reference":[{"key":"2024032209481501200_c1","doi-asserted-by":"publisher","first-page":"810","DOI":"10.1038\/249810a0","volume":"249","year":"1974","journal-title":"Nature"},{"key":"2024032209481501200_c2","doi-asserted-by":"publisher","first-page":"6448","DOI":"10.1039\/c2cs35208g","volume":"41","year":"2012","journal-title":"Chem. 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