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• W2079894889 endingPage "12176" @default.
• W2079894889 startingPage "12166" @default.
• W2079894889 abstract "The lowest-lying triplet and singlet potential energy surfaces for the O(3P) + CH2CCH2 reaction were theoretically characterized using the complete basis set model chemistry, CBS-QB3. The primary product distributions for the multistate multiwell reactions on the individual surfaces were then determined by RRKM statistical rate theory and weak-collision master equation analysis using the exact stochastic simulation method. The results predict that the electrophilic O-addition pathways on the central and terminal carbon atom are dominant up to combustion temperatures. Major predicted end-products for the addition routes include CO + C2H4, 3CH2 + H2CCO, and CH2C•−CHO + H•, in agreement with experimental evidence. CO + C2H4 are mainly generated from the lowest-lying singlet surface after an intersystem crossing process from the initial triplet surface. Efficient H-abstraction pathways are newly identified and occur on two different electronic state surfaces, 3A‘ ‘ and 3A‘, resulting in OH + propargyl radicals; they are predicted to play an important role at higher temperatures in hydrocarbon combustion chemistry and flames, with estimated contributions of ca. 35% at 2000 K. The overall thermal rate coefficient k(O + C3H4) at 200−1000 K was computed using multistate transition state theory: k(T) = 1.60 × 10-17 × T 2.05 × exp(−90 K/T) cm3 molecule-1 s-1, in good agreement with experimental data available for the 300−600 K range." @default.
• W2079894889 created "2016-06-24" @default.
• W2079894889 creator A5029999911 @default.
• W2079894889 creator A5036324192 @default.
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• W2079894889 date "2006-10-18" @default.
• W2079894889 modified "2023-09-25" @default.
• W2079894889 title "Quantum Chemical and Statistical Rate Study of the Reaction of O(³P) with Allene: O-Addition and H-Abstraction Channels" @default.
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• W2079894889 doi "https://doi.org/10.1021/jp0639905" @default.
• W2079894889 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17078612" @default.
• W2079894889 hasPublicationYear "2006" @default.
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