Full metadata record
DC FieldValueLanguage
dc.contributor.authorLi, Qianen_US
dc.contributor.authorYao, Lien_US
dc.contributor.authorLin, S. H.en_US
dc.date.accessioned2015-07-21T08:28:52Z-
dc.date.available2015-07-21T08:28:52Z-
dc.date.issued2015-04-01en_US
dc.identifier.issn0009-4536en_US
dc.identifier.urihttp://dx.doi.org/10.1002/jccs.201400345en_US
dc.identifier.urihttp://hdl.handle.net/11536/124703-
dc.description.abstractThe anharmonic and harmonic rate constants were calculated for the unimolecular decomposition of o-benzyne, the isomerization of o-benzyne to m-benzyne, the isomerization of m-benzyne to p-benzyne and unimolecular decomposition of p-benzyne by using the Rice-Ramsperger-Kassel-Marcus (RRKM) theory respectively, in the canonical and microcanonical systems. The geometry and the vibrational frequencies were calculated by MP2 and B3LYPmethods with 6-311G(d,p) basis set and the barrier energies were corrected using CBS-QB3 theory. The anharmonic effect on the reactions was also examined. Comparison of results for the decompositions of benzyne indicate that both in microcanonical and canonical cases, the anharmonic effect on the decomposition of the o-C6H4 and p-C6H4 are significant, while the anharmonic effect on the two isomerizations are not pronounced.en_US
dc.language.isoen_USen_US
dc.subjectAnharmonic effecten_US
dc.subjectUnimolecular reactionen_US
dc.subjectRate constanten_US
dc.subjectRice-Ramsperger-Kassel-Marcus (RRKM) theoryen_US
dc.titleAnharmonic Effect of the Unimolecular Isomerization/Decomposition of Benzyneen_US
dc.typeArticleen_US
dc.identifier.doi10.1002/jccs.201400345en_US
dc.identifier.journalJOURNAL OF THE CHINESE CHEMICAL SOCIETYen_US
dc.citation.volume62en_US
dc.citation.spage355en_US
dc.citation.epage365en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000353564700009en_US
dc.citation.woscount0en_US
Appears in Collections:Articles