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dc.contributor.authorDyakov, Y. A.en_US
dc.contributor.authorMebel, A. M.en_US
dc.contributor.authorLin, S. H.en_US
dc.contributor.authorLee, Y. T.en_US
dc.contributor.authorNi, C.-K.en_US
dc.date.accessioned2014-12-08T15:13:20Z-
dc.date.available2014-12-08T15:13:20Z-
dc.date.issued2007-09-27en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://dx.doi.org/10.1021/jp0740649en_US
dc.identifier.urihttp://hdl.handle.net/11536/10310-
dc.description.abstractThe ab initio/Rice-Ramsperger-Kassel-Marcus (RRKM) approach has been applied to investigate the photodissociation mechanism of 1,3,5-triazine at different wavelengths of the absorbed photon. Reaction pathways leading to various decomposition products have been mapped out at the G3(MP2,CC)//B3LYP level, and then the RRKM and microcanonical variational transition state theories have been applied to compute rate constants for individual reaction steps. Relative product yields (branching ratios) for the dissociation products have been calculated using the steady-state approach. The results show that, after being excited by 275, 248, or 193 nm photons, the triazine molecule isomerizes to an opened-ring structure on the first singlet excited-state potential energy surface (PES), which is followed by relaxation into the ground electronic state via internal conversion. On the contrary, excitation by 285 and 295 nm photons cannot initiate the ring-opening reaction on the excited-state PES, and the molecule relaxes into the energized ring isomer in the ground electronic state. The dissociation reaction starting from the ring isomer is calculated to have branching ratios of various reaction channels significantly different from those for the reaction initiating from the opened-ring structure. The existence of two distinct mechanisms of 1,3,5-triazine photodissociation can explain the inconsistency in the translational energy distributions of HCN moieties at different wavelengths observed experimentally.en_US
dc.language.isoen_USen_US
dc.titlePhotodissociation of 1,3,5-triazine: An ab initio and RRKM studyen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/jp0740649en_US
dc.identifier.journalJOURNAL OF PHYSICAL CHEMISTRY Aen_US
dc.citation.volume111en_US
dc.citation.issue38en_US
dc.citation.spage9591en_US
dc.citation.epage9599en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000249655600054-
dc.citation.woscount13-
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