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dc.contributor.authorLi, Qianen_US
dc.contributor.authorYao, Lien_US
dc.contributor.authorXia, Wenwenen_US
dc.contributor.authorLin, S. H.en_US
dc.date.accessioned2016-03-28T00:04:10Z-
dc.date.available2016-03-28T00:04:10Z-
dc.date.issued2015-11-17en_US
dc.identifier.issn0026-8976en_US
dc.identifier.urihttp://dx.doi.org/10.1080/00268976.2015.1036148en_US
dc.identifier.urihttp://hdl.handle.net/11536/129377-
dc.description.abstractThe anharmonic and harmonic rate constants of the unimolecular dissociation of M2+(H2O)(2) (M = Be, Mg, and Ca) were calculated using the Rice-Ramsperger-Kassel-Marcus theory. The anharmonic effects of the reactions were investigated. The results show that the energy barrier of the dissociation of Be2+(H2O)(2) is 68.47 kcal/mol, and the anharmonic (T-4000K = 4.28x10(8) s(-1)) and harmonic (T-4000K = 4.22x10(8) s(-1)) rate constants were close in value in both the canonical and microcanonical systems. The energy barriers of the two steps for the dissociation, Mg2+(H2O)(2) MgOH++H3O+, were 37.41 and 11.39 kcal/mol, and those for the dissociation, Ca2+(H2O)(2) CaOH++H3O+, were 21.15 and 26.42 kcal/mol. The anharmonic effect of the two reactions is significant and cannot be neglected in both the canonical and microcanonical systems. The comparison also shows that the rate constants of the dissociation of Ca2+(H2O)(2) have the maximum values, while those of Be2+(H2O)(2) have the minimum values in the three reactions; however, the anharmonic effect also shows the similar trend in the comparison.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.titleCalculation of anharmonic effects in the unimolecular dissociation of M2+ (H2O)(2) (M = Be, Mg, and Ca)en_US
dc.typeArticleen_US
dc.identifier.doi10.1080/00268976.2015.1036148en_US
dc.identifier.journalMOLECULAR PHYSICSen_US
dc.citation.volume113en_US
dc.citation.issue22en_US
dc.citation.spage3480en_US
dc.citation.epage3494en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000364828200013en_US
dc.citation.woscount0en_US
Appears in Collections:Articles