Document Detail


Theoretical study of the reaction of CH(2)XO (X = F, Cl, Br) radicals with the NO radical.
MedLine Citation:
PMID:  23212238     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
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)).
Authors:
Yue Li; Hui Zhang; Qingguo Chen; Zesheng Li
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-12-5
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Dec 
Date Detail:
Created Date:  2012-12-5     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, People's Republic of China.
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