Relevance of the channel leading to formaldehyde + triplet ethylidene in the O(3P) + propene reaction under combustion conditions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27200%2F14%3A86092865" target="_blank" >RIV/61989100:27200/14:86092865 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jz502236y" target="_blank" >http://dx.doi.org/10.1021/jz502236y</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jz502236y" target="_blank" >10.1021/jz502236y</a>
Alternative languages
Result language
angličtina
Original language name
Relevance of the channel leading to formaldehyde + triplet ethylidene in the O(3P) + propene reaction under combustion conditions
Original language description
Comprehension of the detailed mechanism of O(3P) + unsaturated hydrocarbon reactions is complicated by the existence of many possible channels and intersystem crossing (ISC) between triplet and singlet potential energy surfaces (PESs). We report synergicexperimental/theoretical studies of the O(3P) + propene reaction by combining crossed molecular beams experiments using mass spectrometric detection at 9.3 kcal/mol collision energy (Ec) with high-level ab initio electronic structure calculations of thetriplet PES and RRKM/master equation computations of branching ratios (BRs) including ISC. At high Ecs and temperatures higher than 1000 K, main products are found to be formaldehyde (H2CO) and triplet ethylidene (3CH3CH) formed in a reaction channel that has never been identified or considered significant in previous kinetics studies at 300 K and that, as such, is not included in combustion kinetics models. Global and channel-specific rate constants were computed and are reported as a
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry Letters
ISSN
1948-7185
e-ISSN
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Volume of the periodical
5
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
4213-4218
UT code for WoS article
000345892600023
EID of the result in the Scopus database
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