完整後設資料紀錄
DC 欄位語言
dc.contributor.authorZhong, Jingjunen_US
dc.contributor.authorLi, Qianen_US
dc.contributor.authorLuo, Jien_US
dc.contributor.authorXia, Wenwenen_US
dc.contributor.authorYao, Lien_US
dc.contributor.authorLin, S. H.en_US
dc.date.accessioned2015-07-21T08:28:17Z-
dc.date.available2015-07-21T08:28:17Z-
dc.date.issued2014-12-20en_US
dc.identifier.issn0253-2964en_US
dc.identifier.urihttp://dx.doi.org/10.5012/bkcs.2014.35.12.3559en_US
dc.identifier.urihttp://hdl.handle.net/11536/124068-
dc.description.abstractStudy on the unimolecular reaction for CH2FO and CD2FO is carried out. The structures, energy barriers and zero point energy of the three channels in the title unimolecular reactions are computed with the MP2/6-311++G(3df, 3pd) method. RRKM theory is used to calculate the rate constants of canonical case at temperature range of 500-5000 K and microcanonical system at total energy of 19.05-71.68 kcal/mol. The results indicate that the anharmonic effect and isotope effect are very small for the three channels, and the anharmonic rate constants, around 10(9)-10(11) s(-1), are close to the experimental prediction reasonably.en_US
dc.language.isoen_USen_US
dc.subjectRRKM theoryen_US
dc.subjectRate constanten_US
dc.subjectAnharmonic effecten_US
dc.subjectIsotope effecten_US
dc.subjectUnimolecular reactionen_US
dc.titleStudy on Anharmonic Effect of the Unimolecular Reaction of CH2(D-2)FOen_US
dc.typeArticleen_US
dc.identifier.doi10.5012/bkcs.2014.35.12.3559en_US
dc.identifier.journalBULLETIN OF THE KOREAN CHEMICAL SOCIETYen_US
dc.citation.volume35en_US
dc.citation.issue12en_US
dc.citation.spage3559en_US
dc.citation.epage3566en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000346113000027en_US
dc.citation.woscount0en_US
顯示於類別:期刊論文