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dc.contributor.authorSong, Dien_US
dc.contributor.authorSu, Hongmeien_US
dc.contributor.authorKong, Fan-aoen_US
dc.contributor.authorLin, Sheng-Hsienen_US
dc.date.accessioned2014-12-08T15:29:46Z-
dc.date.available2014-12-08T15:29:46Z-
dc.date.issued2013-03-14en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://dx.doi.org/10.1063/1.4794152en_US
dc.identifier.urihttp://hdl.handle.net/11536/21385-
dc.description.abstractPartially deuterated protonated water dimers, H2O center dot H+ center dot D2O, H2O center dot D+ center dot HDO, and HDO center dot H+ center dot HDO, as important intermediates of isotopic labeled reaction of H3O+ + D2O, undergo direct dissociation and indirect dissociation, i.e., isomerization before the dissociation. With Rice-Ramsperger-Kassel-Marcus theory and ab initio calculations, we have computed their dissociation and isomerization rate constants separately under the harmonic and anharmonic oscillator models. On the basis of the dissociation and isomerization rate constants, branching ratios of two primary products, [HD2O+]/[H2DO+], are predicted under various kinetics models with the harmonic or anharmonic approximation included. The feasible kinetics model accounting for experimental results is shown to include anharmonic effect in describing dissociation, while adopting harmonic approximation for isomerization. Thus, the anharmonic effect is found to play important roles affecting the dissociation reaction, while isomerization rates are shown to be insensitive to whether the anharmonic or harmonic oscillator model is being applied. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4794152]en_US
dc.language.isoen_USen_US
dc.titleAnharmonic Rice-Ramsperger-Kassel-Marcus (RRKM) and product branching ratio calculations for the partially deuterated protonated water dimers: Dissociation and isomerizationen_US
dc.typeArticleen_US
dc.identifier.doi10.1063/1.4794152en_US
dc.identifier.journalJOURNAL OF CHEMICAL PHYSICSen_US
dc.citation.volume138en_US
dc.citation.issue10en_US
dc.citation.epageen_US
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000316543400026-
dc.citation.woscount0-
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