A combined crossed-beam and ab initio study of the atom-radical reaction dynamics of O(P-3) + C2H5 -> C2H4 + OH: analysis of nascent internal state distributions of the OH product
DC Field | Value | Language |
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dc.contributor.author | Park, Yong-Pal | - |
dc.contributor.author | Kang, Kyoo-Weon | - |
dc.contributor.author | Jung, Se-Hee | - |
dc.contributor.author | Choi, Jong-Ho | - |
dc.date.accessioned | 2021-09-08T10:32:34Z | - |
dc.date.available | 2021-09-08T10:32:34Z | - |
dc.date.created | 2021-06-11 | - |
dc.date.issued | 2010 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/118703 | - |
dc.description.abstract | The oxidation reaction dynamics of ethyl radicals (C2H5) in the gas phase are investigated by applying a combination of high-resolution laser induced fluorescence spectroscopy in a crossed-beam configuration and ab initio theoretical calculations. The supersonic atomic oxygen (O(P-3)) and ethyl (C2H5) reactants are produced by photodissociation of NO2 and supersonic. ash pyrolysis of a synthesized precursor (azoethane), respectively. An exothermic channel leading to the C2H5 + OH (X-2 Pi: upsilon '' = 0, 1) products is identified. The nascent rovibrational state distributions of the OH product show substantial bimodal internal excitations consisting of low-and high-N '' components with neither spin-orbit nor Lambda-doublet propensities in the ground and first excited vibrational states. The averaged vibrational population (P-upsilon ''), partitioning with respect to the low-N '' components of the upsilon '' = 0 level, shows a comparable population ratio of P-0 : P-1 = 1 : 1.06. On the basis of comparison between the population analyses using ab initio and prior statistical calculations, the title atom-radical reactive scattering processes are governed by dynamic characteristics. The reaction mechanism can be rationalized by two competing mechanisms: abstraction versus addition. The major low N ''-components can be described in terms of the direct abstraction process responsible for the comparable vibrational populations, while the minor but hot rotational distribution of the high N ''-components implies that some fraction of radical reactants is sampled to proceed through the short-lived addition-complex forming process. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.subject | DENSITY-FUNCTIONAL THERMOCHEMISTRY | - |
dc.subject | O(P-3(J))+HYDROCARBON REACTIONS | - |
dc.subject | HYDROCARBON RADICALS | - |
dc.subject | CHEMICAL-DYNAMICS | - |
dc.subject | OXYGEN-ATOMS | - |
dc.subject | KINETIC-DATA | - |
dc.subject | PRODUCT OH | - |
dc.subject | GAS-PHASE | - |
dc.subject | X SYSTEM | - |
dc.subject | ALLYL | - |
dc.title | A combined crossed-beam and ab initio study of the atom-radical reaction dynamics of O(P-3) + C2H5 -> C2H4 + OH: analysis of nascent internal state distributions of the OH product | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Choi, Jong-Ho | - |
dc.identifier.doi | 10.1039/b927470g | - |
dc.identifier.scopusid | 2-s2.0-77953932637 | - |
dc.identifier.wosid | 000279098300025 | - |
dc.identifier.bibliographicCitation | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.12, no.26, pp.7098 - 7107 | - |
dc.relation.isPartOf | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
dc.citation.title | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
dc.citation.volume | 12 | - |
dc.citation.number | 26 | - |
dc.citation.startPage | 7098 | - |
dc.citation.endPage | 7107 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THERMOCHEMISTRY | - |
dc.subject.keywordPlus | O(P-3(J))+HYDROCARBON REACTIONS | - |
dc.subject.keywordPlus | HYDROCARBON RADICALS | - |
dc.subject.keywordPlus | CHEMICAL-DYNAMICS | - |
dc.subject.keywordPlus | OXYGEN-ATOMS | - |
dc.subject.keywordPlus | KINETIC-DATA | - |
dc.subject.keywordPlus | PRODUCT OH | - |
dc.subject.keywordPlus | GAS-PHASE | - |
dc.subject.keywordPlus | X SYSTEM | - |
dc.subject.keywordPlus | ALLYL | - |
dc.subject.keywordAuthor | crossed-beam ab initio study | - |
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