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dc.contributor.authorZhang, Weiwei( Univ Sci & Technol China, Dept Chem Phys)zh_CN
dc.contributor.authorZhu, Wenjuan( Univ Sci & Technol China, Dept Chem Phys)zh_CN
dc.contributor.authorLiang, WanZhen( Univ Sci & Technol China, Dept Chem Phys)zh_CN
dc.contributor.authorZhao, Yizh_CN
dc.contributor.author赵仪zh_CN
dc.contributor.authorNelsen, Stephen F.( Univ Wisconsin, Dept Chem)zh_CN
dc.date.accessioned2011-04-26T08:04:04Z
dc.date.available2011-04-26T08:04:04Z
dc.date.issued2008-08zh_CN
dc.identifier.citationJ. Phys. Chem. B, 2008, 112 (35): 11079–11086zh_CN
dc.identifier.issn1520-6106zh_CN
dc.identifier.urihttp://dx.doi.org/doi:10.1021/jp8036507zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/2629
dc.description.abstractElectron transfer (ET) rates of a charge localized (Class II) intervalence radical cation of a bis(hydrazine) are investigated theoretically. First, the intramolecular ET parameters, i.e., reorganization energy, electronic coupling, and effective frequency, are calculated using several ab initic, approaches. And then, the extended Sumi-Marcus theory is employed to predict ET rates by using the parameters obtained. The results reveal that the rates of three isomers of [22/hex/22](+), oo(+)[22/hex/22](+), io(+)[22/hex/22](+), and oi(+)[22/hex/22](+), are agreement with the experiment quite well while the rate, of isomer ii(+)[22/hex/22](+) is about 1000 times larger than those of the others. The validity of different ab initio approaches for this system is discussed.zh_CN
dc.description.sponsorshipNational Nature Science Foundation of China [20773115]; National Key Basic Research Foundation Program of China [2007CB815204, 2004CB719901]; NSF [CHE-0647719]zh_CN
dc.language.isoenzh_CN
dc.publisherAMER CHEMICAL SOCzh_CN
dc.titleAb initio calculations on the intramolecular electron transfer rates of a bis(hydrazine) radical cationzh_CN
dc.typeArticlezh_CN


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