{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:46:14Z","timestamp":1760147174187,"version":"build-2065373602"},"reference-count":45,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2023,1,16]],"date-time":"2023-01-16T00:00:00Z","timestamp":1673827200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"the Guangdong Basic and Applied Basic Research Foundation","award":["2021A1515010382","DE-SC0018412"],"award-info":[{"award-number":["2021A1515010382","DE-SC0018412"]}]},{"name":"the US Department of Energy, Basic Energy Sciences Division of Chemistry, Computational and Theoretical Chemistry (CTC) Program","award":["2021A1515010382","DE-SC0018412"],"award-info":[{"award-number":["2021A1515010382","DE-SC0018412"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Three different pathways for the atomic iodine plus water trimer reaction I + (H2O)3 \u2192 HI + (H2O)2OH were preliminarily examined by the DFT-MPW1K method. Related to previous predictions for the F\/Cl\/Br + (H2O)3 reactions, three pathways for the I + (H2O)3 reaction are linked in terms of geometry and energetics. To legitimize the results, the \u201cgold standard\u201d CCSD(T) method was employed to investigate the lowest-lying pathway with the correlation-consistent polarized valence basis set up to cc-pVQZ(-PP). According to the CCSD(T)\/cc-pVQZ(-PP)\/\/CCSD(T)\/cc-pVTZ(-PP) results, the I + (H2O)3 \u2192 HI + (H2O)2OH reaction is predicted to be endothermic by 47.0 kcal mol\u22121. The submerged transition state is predicted to lie 43.7 kcal mol\u22121 above the separated reactants. The I\u00b7\u00b7\u00b7(H2O)3 entrance complex lies below the separated reactants by 4.1 kcal mol\u22121, and spin-orbit coupling has a significant impact on this dissociation energy. The HI\u00b7\u00b7\u00b7(H2O)2OH exit complex is bound by 4.3 kcal mol\u22121 in relation to the separated products. Compared with simpler I + (H2O)2 and I + H2O reactions, the I + (H2O)3 reaction is energetically between them in general. It is speculated that the reaction between the iodine atom and the larger water clusters may be energetically analogous to the I + (H2O)3 reaction. The iodine reaction I + (H2O)3 is connected with the analogous valence isoelectronic bromine\/chlorine reactions Br\/Cl + (H2O)3 but much different from the F + (H2O)3 reaction. Significant difference with other halogen systems, especially for barrier heights, are seen for the iodine systems.<\/jats:p>","DOI":"10.3390\/molecules28020904","type":"journal-article","created":{"date-parts":[[2023,1,17]],"date-time":"2023-01-17T03:41:52Z","timestamp":1673926912000},"page":"904","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Probing the Potential Energy Profile of the I + (H2O)3 \u2192 HI + (H2O)2OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included"],"prefix":"10.3390","volume":"28","author":[{"given":"Xinyuan","family":"Zhang","sequence":"first","affiliation":[{"name":"Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry, South China Normal University, Guangzhou 510006, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaoting","family":"Chen","sequence":"additional","affiliation":[{"name":"Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry, South China Normal University, Guangzhou 510006, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yan","family":"Lin","sequence":"additional","affiliation":[{"name":"Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry, South China Normal University, Guangzhou 510006, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yan","family":"Meng","sequence":"additional","affiliation":[{"name":"Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry, South China Normal University, Guangzhou 510006, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Guoliang","family":"Li","sequence":"additional","affiliation":[{"name":"Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry, South China Normal University, Guangzhou 510006, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yaoming","family":"Xie","sequence":"additional","affiliation":[{"name":"Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 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":"Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,1,16]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"10865","DOI":"10.5194\/acp-20-10865-2020","article-title":"Determination of the absorption cross sections of higher-order iodine oxides at 355 and 532 nm","volume":"20","author":"Lewis","year":"2020","journal-title":"Atmos. 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