Theoretical study of the Ti+(NO, O-2)-> TiO+ (N, O) reactions

Cited 10 time in webofscience Cited 0 time in scopus
  • Hit : 466
  • Download : 0
DC FieldValueLanguage
dc.contributor.authorKim, KHko
dc.contributor.authorLee, Yoon Supko
dc.contributor.authorMoon, JHko
dc.contributor.authorKim, Yko
dc.contributor.authorJeung, GHko
dc.date.accessioned2013-03-04T17:03:49Z-
dc.date.available2013-03-04T17:03:49Z-
dc.date.created2012-02-06-
dc.date.created2012-02-06-
dc.date.issued2002-11-
dc.identifier.citationJOURNAL OF CHEMICAL PHYSICS, v.117, no.18, pp.8385 - 8390-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10203/83367-
dc.description.abstractMulticonfiguration self-consistent-field and configuration interaction calculations of the potential energy surfaces were performed for the mildly exoergic reaction, Ti+NO-->TiO+N and the largely exoergic reaction, Ti+O-2-->TiO+O. The end-on approach appears to be most efficient for the Ti+NO reaction, while the side-on one is favored for the Ti+O-2 reaction. Both reactions have activation barriers in the initial collision phase. Two stable forms of the intermediates were found for the first reaction in agreement with a recent density functional study, which can be represented as NTiO with an obtuse NTiO angle and Ti[NO] with an acute NTiO angle. The former isomer is calculated to be more stable than the latter. Similarly, two stable isomers were found for the second reaction, namely OTiO and Ti[O-2], the former being more stable than the latter. We describe here the general shape of the potential energy surfaces involving these intermediates and their implication on reaction mechanism. The electron transfer from the metal atom to the ligand occurs at short intermolecular distances. (C) 2002 American Institute of Physics.-
dc.languageEnglish-
dc.publisherAMER INST PHYSICS-
dc.subjectTRANSITION-METAL ATOMS-
dc.subjectLASER-ABLATED SCANDIUM-
dc.subjectGROUP IIIB ATOMS-
dc.subjectCHEMILUMINESCENT REACTIONS-
dc.subjectCROSSED-BEAM-
dc.subjectGAS-PHASE-
dc.subjectTITANIUM-
dc.subjectSTATE-
dc.subjectN2O-
dc.subjectO-2-
dc.titleTheoretical study of the Ti+(NO, O-2)-> TiO+ (N, O) reactions-
dc.typeArticle-
dc.identifier.wosid000178990700026-
dc.identifier.scopusid2-s2.0-0037044969-
dc.type.rimsART-
dc.citation.volume117-
dc.citation.issue18-
dc.citation.beginningpage8385-
dc.citation.endingpage8390-
dc.citation.publicationnameJOURNAL OF CHEMICAL PHYSICS-
dc.contributor.localauthorLee, Yoon Sup-
dc.contributor.nonIdAuthorKim, KH-
dc.contributor.nonIdAuthorMoon, JH-
dc.contributor.nonIdAuthorKim, Y-
dc.contributor.nonIdAuthorJeung, GH-
dc.type.journalArticleArticle-
dc.subject.keywordPlusTRANSITION-METAL ATOMS-
dc.subject.keywordPlusLASER-ABLATED SCANDIUM-
dc.subject.keywordPlusGROUP IIIB ATOMS-
dc.subject.keywordPlusCHEMILUMINESCENT REACTIONS-
dc.subject.keywordPlusCROSSED-BEAM-
dc.subject.keywordPlusGAS-PHASE-
dc.subject.keywordPlusTITANIUM-
dc.subject.keywordPlusSTATE-
dc.subject.keywordPlusN2O-
dc.subject.keywordPlusO-2-
Appears in Collection
CH-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 10 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0