| Theoretical study of the reaction of CH(2)XO (X = F, Cl, Br) radicals with the NO radical. | |
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MedLine Citation:
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PMID: 23212238 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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In this paper, we focus on the multiple-channel reactions of CH(2)XO (X = F, Cl, Br) radicals with the NO radical by means of direct dynamic methods. All structures of the stationary points were obtained at the MP2/6-311+G(d,p) level and vibrational frequency analysis was also performed at this level of theory. The minimum energy path (MEP) was obtained via the intrinsic reaction coordinate (IRC) theory at the MP2/6-311+G(d,p) level, and higher-level energetic information was refined by the MC-QCISD method. The rate constants for the three hydrogen abstraction reaction channels over the temperature range 200-1,500 K were calculated by the improved canonical variational transition state theory (ICVT) with a correction for small-curvature tunneling (SCT). The rate constants calculated in this manner were in good agreement with the available experimental data, and the three-parameter rate-temperature formulae for the temperature range 200-1,500 K were [Formula: see text], [Formula: see text], [Formula: see text] (in units of cm(3) molecule(-1) s(-1)). |
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Authors:
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Yue Li; Hui Zhang; Qingguo Chen; Zesheng Li |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-12-5 |
Journal Detail:
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Title: Journal of molecular modeling Volume: - ISSN: 0948-5023 ISO Abbreviation: J Mol Model Publication Date: 2012 Dec |
Date Detail:
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Created Date: 2012-12-5 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9806569 Medline TA: J Mol Model Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, People's Republic of China. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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