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dc.contributor.authorZhu, R. S.en_US
dc.contributor.authorXu, S. C.en_US
dc.contributor.authorLin, M. C.en_US
dc.date.accessioned2014-12-08T15:07:14Z-
dc.date.available2014-12-08T15:07:14Z-
dc.date.issued2010-03-22en_US
dc.identifier.issn0009-2614en_US
dc.identifier.urihttp://dx.doi.org/10.1016/j.cplett.2010.02.003en_US
dc.identifier.urihttp://hdl.handle.net/11536/5703-
dc.description.abstractThe possible energy pathways for the reactions of N(2) with singlet and tripled C(2)O have been investigated at the CCSD(T)/6-311+G(3df)//B3LYP/6-311+G(3df) level of theory. Our results show that the rate-controlling transition states for the formation of (3)CNN + CO, NCO + CN and (3)NCN + CO through triplet surface have 36.2, 57.7 and 60.5 kcal/mol barriers relative to the reactants (3)C(2)O + N(2). Formation of (1)CNN + CO and (1)NCN + CO via the singlet surface needs to overcome 43.7 and 66.9 kcal/mol barriers. The dominant products are (1,3)CNN + CO and cyc-(1)NCN + CO, their rate constants in cm(3) molecule (1) s (1) can be presented as k(1) ((3)CNN + CO) = 3.5 x 10(-11) exp(-36.8 kcal/mol/RT), k(2) ((1)CNN + CO) <= 2.9 x 10(-12) exp(-33.2 kcal/mol/RT) and k(3) (cyc-(1)NCN + CO) = 6.86 x 10(-20)exp(-27.7 kcal/mol/RT), which are signi. cantly lower than those assumed in the literature. The rate constants for the formation of (3)NCN + CO and NCO + CN are too small to be important due to their high exit barriers. The predicted heats of reaction for formation of products NCO + CN, (3)CNN + CO and (3)NCN + CO are 45.9, 18.1 and -10.7 kcal/mol, which agree excellently with the experimental values, 45.8, 17.7 and -10.7 kcal/mol. Our results imply that the reaction of C(2)O with N2 cannot compete with the CH + N(2) reaction for prompt-NO formation in hydrocarbon combustion. (C) 2010 Elsevier B. V. All rights reserved.en_US
dc.language.isoen_USen_US
dc.titleAb initio chemical kinetics for the reactions of N(2) with singlet and triplet C(2)O radicalsen_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.cplett.2010.02.003en_US
dc.identifier.journalCHEMICAL PHYSICS LETTERSen_US
dc.citation.volume488en_US
dc.citation.issue4-6en_US
dc.citation.spage121en_US
dc.citation.epage125en_US
dc.contributor.department交大名義發表zh_TW
dc.contributor.departmentNational Chiao Tung Universityen_US
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