HO 2•$_{2}^{\bullet}$+O3→ OH•+2O2反应:大气中振动热OH自由基的潜在来源

IF 1.5 4区 化学 Q4 CHEMISTRY, PHYSICAL International Journal of Chemical Kinetics Pub Date : 2023-06-12 DOI:10.1002/kin.21671
Philips Kumar Rai, Pradeep Kumar
{"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,&nbsp;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":null,"pages":null},"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,&nbsp;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\":null,\"pages\":null},\"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}
引用次数: 0

摘要

在目前的工作中,使用飞行中的经典轨迹计算和量子化学计算,我们已经表明HO 2•$_{2}^{\bullet}$+O3→ OH•+2O2反应可能是振动激发OH自由基的潜在来源。研究表明,OH自由基主要产生在Γ=1和Γ=2状态。我们还表明,在Nelson和Zahniser的气相实验中,振动热的OH自由基是解释观察到的16OH•分支分数的关键(J.Phys.Chem.1994,982101–2104)。最后,我们通过将标题反应与已知在大气中产生热OH自由基的其他化学反应进行比较,讨论了标题反应对大气的影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
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 2 $_{2}^{\bullet }$ +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.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
3.30
自引率
6.70%
发文量
74
审稿时长
3 months
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.
期刊最新文献
Issue Information Force training neural network potential energy surface models Issue Information Folic acid as a green inhibitor for corrosion protection of Q235 carbon steel in 3.5 wt% NaCl solution Issue Information
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1