State-to-state quantum dynamics calculations of the C + OH reaction on the second excited potential energy surface.
Identifieur interne : 000207 ( PubMed/Corpus ); précédent : 000206; suivant : 000208State-to-state quantum dynamics calculations of the C + OH reaction on the second excited potential energy surface.
Auteurs : M. Jorfi ; P. HonvaultSource :
- The journal of physical chemistry. A [ 1520-5215 ] ; 2011.
Abstract
Accurate three-dimensional quantum-mechanical scattering calculations using a time-indepedent hyperspherical method have been performed for the C((3)P) + OH(X(2)Π) → CO(a(3)Π) + H((2)S) reaction on the second excited potential energy surface of 1(4)A″ symmetry. State-to-state reaction probabilities at a total angular momentum J = 0 have been computed in a wide range of collision energies. Many pronounced resonances have been found, espcially at low energy. The product vibrational distributions are noninverted. The present results therefore suggest that the title reaction proceeds via a long-lived intermediate complex. An approximate quantum-mechanical rate constant has also been calculated, and large differences are observed with the quasi-classical trajectory prediction.
DOI: 10.1021/jp202879n
PubMed: 21761901
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">State-to-state quantum dynamics calculations of the C + OH reaction on the second excited potential energy surface.</title><author><name sortKey="Jorfi, M" sort="Jorfi, M" uniqKey="Jorfi M" first="M" last="Jorfi">M. Jorfi</name><affiliation><nlm:affiliation>LOMC, FRE 3102 CNRS/ Université du Havre, 76058 Le Havre Cedex, France.</nlm:affiliation></affiliation></author><author><name sortKey="Honvault, P" sort="Honvault, P" uniqKey="Honvault P" first="P" last="Honvault">P. Honvault</name></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2011">2011</date><idno type="RBID">pubmed:21761901</idno><idno type="pmid">21761901</idno><idno type="doi">10.1021/jp202879n</idno><idno type="wicri:Area/PubMed/Corpus">000207</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">State-to-state quantum dynamics calculations of the C + OH reaction on the second excited potential energy surface.</title><author><name sortKey="Jorfi, M" sort="Jorfi, M" uniqKey="Jorfi M" first="M" last="Jorfi">M. Jorfi</name><affiliation><nlm:affiliation>LOMC, FRE 3102 CNRS/ Université du Havre, 76058 Le Havre Cedex, France.</nlm:affiliation></affiliation></author><author><name sortKey="Honvault, P" sort="Honvault, P" uniqKey="Honvault P" first="P" last="Honvault">P. Honvault</name></author></analytic><series><title level="j">The journal of physical chemistry. A</title><idno type="eISSN">1520-5215</idno><imprint><date when="2011" type="published">2011</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Accurate three-dimensional quantum-mechanical scattering calculations using a time-indepedent hyperspherical method have been performed for the C((3)P) + OH(X(2)Π) → CO(a(3)Π) + H((2)S) reaction on the second excited potential energy surface of 1(4)A″ symmetry. State-to-state reaction probabilities at a total angular momentum J = 0 have been computed in a wide range of collision energies. Many pronounced resonances have been found, espcially at low energy. The product vibrational distributions are noninverted. The present results therefore suggest that the title reaction proceeds via a long-lived intermediate complex. An approximate quantum-mechanical rate constant has also been calculated, and large differences are observed with the quasi-classical trajectory prediction.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">21761901</PMID><DateCreated><Year>2011</Year><Month>8</Month><Day>11</Day></DateCreated><DateCompleted><Year>2011</Year><Month>12</Month><Day>01</Day></DateCompleted><DateRevised><Year>2011</Year><Month>8</Month><Day>11</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1520-5215</ISSN><JournalIssue CitedMedium="Internet"><Volume>115</Volume><Issue>32</Issue><PubDate><Year>2011</Year><Month>Aug</Month><Day>18</Day></PubDate></JournalIssue><Title>The journal of physical chemistry. A</Title><ISOAbbreviation>J Phys Chem A</ISOAbbreviation></Journal><ArticleTitle>State-to-state quantum dynamics calculations of the C + OH reaction on the second excited potential energy surface.</ArticleTitle><Pagination><MedlinePgn>8791-6</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1021/jp202879n</ELocationID><Abstract><AbstractText>Accurate three-dimensional quantum-mechanical scattering calculations using a time-indepedent hyperspherical method have been performed for the C((3)P) + OH(X(2)Π) → CO(a(3)Π) + H((2)S) reaction on the second excited potential energy surface of 1(4)A″ symmetry. State-to-state reaction probabilities at a total angular momentum J = 0 have been computed in a wide range of collision energies. Many pronounced resonances have been found, espcially at low energy. The product vibrational distributions are noninverted. The present results therefore suggest that the title reaction proceeds via a long-lived intermediate complex. An approximate quantum-mechanical rate constant has also been calculated, and large differences are observed with the quasi-classical trajectory prediction.</AbstractText><CopyrightInformation>© 2011 American Chemical Society</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Jorfi</LastName><ForeName>M</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>LOMC, FRE 3102 CNRS/ Université du Havre, 76058 Le Havre Cedex, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Honvault</LastName><ForeName>P</ForeName><Initials>P</Initials></Author></AuthorList><Language>ENG</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2011</Year><Month>Jul</Month><Day>26</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Phys Chem A</MedlineTA><NlmUniqueID>9890903</NlmUniqueID><ISSNLinking>1089-5639</ISSNLinking></MedlineJournalInfo></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2011</Year><Month>7</Month><Day>19</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2011</Year><Month>7</Month><Day>19</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2011</Year><Month>7</Month><Day>19</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">21761901</ArticleId><ArticleId IdType="doi">10.1021/jp202879n</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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