Relevance of the channel leading to formaldehyde + triplet ethylidene in the O(3P) + propene reaction under combustion conditions

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Relevance of the channel leading to formaldehyde + triplet ethylidene in the O(3P) + propene reaction under combustion conditions

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Relevance of the channel leading to formaldehyde + triplet ethylidene in the O(3P) + propene reaction under combustion conditions

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

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Svazek periodika

5

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

4213-4218

Kód UT WoS článku

000345892600023

EID výsledku v databázi Scopus

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