ICCAS OpenIR
Theoretical study on the NO2+NO2- electron transfer reaction
Zhou, ZY; Gao, HW; Xing, YM; Guo, L; Qu, YH
2002-07-01
Source PublicationCHINESE JOURNAL OF CHEMISTRY
ISSN1001-604X
Volume20Issue:7Pages:644-649
AbstractThe NO2 + NO2- electron transfer reaction was studied with DFT-B3LYP method at 6-311 + G* basis set level for the eight selected structures: four species favor the structure of "head to head". The geometry of transition state was obtained by the linea coordinate method. Three parameters, non-adiabatic activation energy (E-ad), coupling matrix element (H-if) and reorganization energy (lambda) for electron transfer reaction can be calculated. According to the reorganization energy of the ET reaction, the values obtained from George-Griffith-Marcus (GGM) method (the contribution only from diagonal elements of force constant matrix) are larger than those obtained from Hessian matrix method (including the contribution from both diagonal and off-diagonal elements), which suggests that the coupling interactions between different vibrational modes are important to the inner-sphere reorganization energy for the ET reactions in gaseous phase. The value of rate constant was obtained by using above three activation parameters.
KeywordElectron Transfer Reaction Density Functional Theory Activation Energy Transition State
Indexed BySCI
Language英语
WOS IDWOS:000177003500004
PublisherSCIENCE CHINA PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/79530
Collection中国科学院化学研究所
Corresponding AuthorZhou, ZY
Affiliation1.Qufu Normal Univ, Dept Chem, Shandong 273165, Gufu, Peoples R China
2.Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China
3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Zhou, ZY,Gao, HW,Xing, YM,et al. Theoretical study on the NO2+NO2- electron transfer reaction[J]. CHINESE JOURNAL OF CHEMISTRY,2002,20(7):644-649.
APA Zhou, ZY,Gao, HW,Xing, YM,Guo, L,&Qu, YH.(2002).Theoretical study on the NO2+NO2- electron transfer reaction.CHINESE JOURNAL OF CHEMISTRY,20(7),644-649.
MLA Zhou, ZY,et al."Theoretical study on the NO2+NO2- electron transfer reaction".CHINESE JOURNAL OF CHEMISTRY 20.7(2002):644-649.
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