{"title":"HO 2•$_{2}^{\\bullet}$+O3→ OH•+2O2反应:大气中振动热OH自由基的潜在来源","authors":"Philips Kumar Rai, Pradeep Kumar","doi":"10.1002/kin.21671","DOIUrl":null,"url":null,"abstract":"<p>In the present work, using on-the-fly classical trajectory calculations along with quantum chemical computation, we have shown that HO<math>\n <semantics>\n <msubsup>\n <mrow></mrow>\n <mn>2</mn>\n <mo>•</mo>\n </msubsup>\n <annotation>$_{2}^{\\bullet }$</annotation>\n </semantics></math>+O<sub>3</sub>→ OH<sup>•</sup>+2O<sub>2</sub> reaction can be a potential source of the vibrationally excited OH radical. The investigation suggests that OH radical will be majorly produced in ν=1 and ν=2 states. We have also shown that the vibrationally hot OH radical is key in interpreting the observed branching fraction of <sup>16</sup>OH<sup>•</sup> in the gas phase experiment of Nelson and Zahniser (<i>J. Phys. Chem</i>. <b>1994</b>, <i>98</i>, 2101–2104). Lastly, we have discussed the atmospheric implications of title reaction by comparing it with other chemical reactions known to produce hot OH radical in the atmosphere.</p>","PeriodicalId":13894,"journal":{"name":"International Journal of Chemical Kinetics","volume":"55 10","pages":"619-628"},"PeriodicalIF":1.5000,"publicationDate":"2023-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"HO\\n \\n \\n \\n 2\\n •\\n \\n $_{2}^{\\\\bullet }$\\n +O3 → OH•+2O2 reaction: A potential source of vibrationally hot OH radicals in the atmosphere\",\"authors\":\"Philips Kumar Rai, Pradeep Kumar\",\"doi\":\"10.1002/kin.21671\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>In the present work, using on-the-fly classical trajectory calculations along with quantum chemical computation, we have shown that HO<math>\\n <semantics>\\n <msubsup>\\n <mrow></mrow>\\n <mn>2</mn>\\n <mo>•</mo>\\n </msubsup>\\n <annotation>$_{2}^{\\\\bullet }$</annotation>\\n </semantics></math>+O<sub>3</sub>→ OH<sup>•</sup>+2O<sub>2</sub> reaction can be a potential source of the vibrationally excited OH radical. The investigation suggests that OH radical will be majorly produced in ν=1 and ν=2 states. We have also shown that the vibrationally hot OH radical is key in interpreting the observed branching fraction of <sup>16</sup>OH<sup>•</sup> in the gas phase experiment of Nelson and Zahniser (<i>J. Phys. Chem</i>. <b>1994</b>, <i>98</i>, 2101–2104). Lastly, we have discussed the atmospheric implications of title reaction by comparing it with other chemical reactions known to produce hot OH radical in the atmosphere.</p>\",\"PeriodicalId\":13894,\"journal\":{\"name\":\"International Journal of Chemical Kinetics\",\"volume\":\"55 10\",\"pages\":\"619-628\"},\"PeriodicalIF\":1.5000,\"publicationDate\":\"2023-06-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Chemical Kinetics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/kin.21671\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Chemical Kinetics","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/kin.21671","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
HO
2
•
$_{2}^{\bullet }$
+O3 → OH•+2O2 reaction: A potential source of vibrationally hot OH radicals in the atmosphere
In the present work, using on-the-fly classical trajectory calculations along with quantum chemical computation, we have shown that HO+O3→ OH•+2O2 reaction can be a potential source of the vibrationally excited OH radical. The investigation suggests that OH radical will be majorly produced in ν=1 and ν=2 states. We have also shown that the vibrationally hot OH radical is key in interpreting the observed branching fraction of 16OH• in the gas phase experiment of Nelson and Zahniser (J. Phys. Chem. 1994, 98, 2101–2104). Lastly, we have discussed the atmospheric implications of title reaction by comparing it with other chemical reactions known to produce hot OH radical in the atmosphere.
期刊介绍:
As the leading archival journal devoted exclusively to chemical kinetics, the International Journal of Chemical Kinetics publishes original research in gas phase, condensed phase, and polymer reaction kinetics, as well as biochemical and surface kinetics. The Journal seeks to be the primary archive for careful experimental measurements of reaction kinetics, in both simple and complex systems. The Journal also presents new developments in applied theoretical kinetics and publishes large kinetic models, and the algorithms and estimates used in these models. These include methods for handling the large reaction networks important in biochemistry, catalysis, and free radical chemistry. In addition, the Journal explores such topics as the quantitative relationships between molecular structure and chemical reactivity, organic/inorganic chemistry and reaction mechanisms, and the reactive chemistry at interfaces.