{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,5]],"date-time":"2026-04-05T12:37:08Z","timestamp":1775392628228,"version":"3.50.1"},"reference-count":80,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2018,9,3]],"date-time":"2018-09-03T00:00:00Z","timestamp":1535932800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21577080"],"award-info":[{"award-number":["21577080"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21707080"],"award-info":[{"award-number":["21707080"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Shandong Natural Science Fund for Distinguished Young Scholars","award":["JQ201705"],"award-info":[{"award-number":["JQ201705"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Mechanism and kinetic studies have been carried out to investigate whether one and two water molecules could play a possible catalytic role on the CH2O + ClO reaction. Density functional theory combined with the coupled cluster theory were employed to explore the potential energy surface and the thermodynamics of this radical-molecule reaction. The reaction proceeded through four different paths without water and eleven paths with water, producing H + HCO(O)Cl, Cl + HC(O)OH, HCOO + HCl, and HCO + HOCl. Results indicate that the formation of HCO + HOCl is predominant both in the water-free and water-involved cases. In the absence of water, all the reaction paths proceed through the formation of a transition state, while for some reactions in the presence of water, the products were directly formed via barrierless hydrogen transfer. The rate constant for the formation of HCO + HOCl without water is 2.6 \u00d7 10\u221216 cm3 molecule\u22121 s\u22121 at 298.15 K. This rate constant is decreased by 9\u221212 orders of magnitude in the presence of water. The current calculations hence demonstrate that the CH2O + ClO reaction is impeded by water.<\/jats:p>","DOI":"10.3390\/molecules23092240","type":"journal-article","created":{"date-parts":[[2018,9,3]],"date-time":"2018-09-03T10:50:51Z","timestamp":1535971851000},"page":"2240","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["The Role of (H2O)1-2 in the CH2O + ClO Gas-Phase Reaction"],"prefix":"10.3390","volume":"23","author":[{"given":"Junyao","family":"Li","sequence":"first","affiliation":[{"name":"Environment Research Institute, Shandong University, Binhai Road 72, Qingdao 266237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Narcisse","family":"Tsona","sequence":"additional","affiliation":[{"name":"Environment Research Institute, Shandong University, Binhai Road 72, Qingdao 266237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8208-0558","authenticated-orcid":false,"given":"Lin","family":"Du","sequence":"additional","affiliation":[{"name":"Environment Research Institute, Shandong University, Binhai Road 72, Qingdao 266237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2018,9,3]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"7673","DOI":"10.5194\/acp-8-7673-2008","article-title":"Sources of carbon monoxide and formaldehyde in North America determined from high-resolution atmospheric data","volume":"8","author":"Miller","year":"2008","journal-title":"Atmos. 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