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Ab intio studies on the electron transfer O-2+O-2(center dot-) -> O-2(center dot-)+O-2
Wang, YN; Zhang, XD; Liu, Y; Zhang, QY
2000
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume58Issue:1Pages:19-23
AbstractAb initio studies in the changes in structures and energy the of the O-2/O-2(. -) system in the electron transfer process were performed by using UHF and UMP2 methods with basis sets of 3 - 21G, 6 - 31G* , 6 - 311 + G* , UMP2 (full) /6 - 311 + G* respectively. It is shown that the UMP2 method is necessary in the calculation for this system, because the electron correlation is important. The bond lengths of O-2 and O-2(. -) calculated with UMP2 (full) /6 - 311 + G* are in agreement with the experimental results. The calculated internal reorganization energy of the electron transfer reaction, the activation energy, and the rate constant are 77 . 14kJ/mol, 19.29kJ/mol and ca . 3 . 17 x 10(7) dm(3).mol(-1).s(-1) respectively, for the self - exchange reaction of O-2/O-2(. -) in the gas phase. Structures of the electron transfer activated complex of O-2/O-2(. -) system in aqueous solution were optimized. The calculated solvent reorganization energy is 146 . 09kJ/mol. The results show that the activation energy is 55 . 81kJ/mol, and the rate constant of O-2/O-2(. -) self - exchange reaction in aqueous is about 1 . 00 x 10(2)dm(3).mol (-1).s (- 1), which is in agreement with the experimental result.
KeywordO-2/o-2(Center Dot-) Electron Transfer Reorganization Energy Ab Initio
Indexed BySCI
Language英语
WOS IDWOS:000084780600004
PublisherACTA CHIMICA SINICA
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76176
Collection中国科学院化学研究所
Corresponding AuthorWang, YN
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Wang, YN,Zhang, XD,Liu, Y,et al. Ab intio studies on the electron transfer O-2+O-2(center dot-) -> O-2(center dot-)+O-2[J]. ACTA CHIMICA SINICA,2000,58(1):19-23.
APA Wang, YN,Zhang, XD,Liu, Y,&Zhang, QY.(2000).Ab intio studies on the electron transfer O-2+O-2(center dot-) -> O-2(center dot-)+O-2.ACTA CHIMICA SINICA,58(1),19-23.
MLA Wang, YN,et al."Ab intio studies on the electron transfer O-2+O-2(center dot-) -> O-2(center dot-)+O-2".ACTA CHIMICA SINICA 58.1(2000):19-23.
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