標題: A model study on the mechanism and kinetics for reactions of the hydrated electron with H3O+ and NH4+ ions
作者: Le Huyen, Trinh
Pham, Tien, V
Minh Tho Nguyen
Lin, M. C.
交大名義發表
應用化學系
National Chiao Tung University
Department of Applied Chemistry
公開日期: 16-Sep-2019
摘要: Mechanism and kinetics of the reactions of the hydrated electron (e(aq)(-)) with H3O+ and NH4+ cations were determined using quantum chemical computations with both density functional theory (B3LYP) and wavefunction (MP2 and CCSD(T)) methods and the 6-311 + + G(3df,2p) basis set, in conjunction with a PCM method for treating structures in solution. Although both reactions occur with a hydrogen atom transfer, their mechanisms differ from each other by kinetic results. While the reaction of e(aq)(-) and H3O+ in solution is diffusion-controlled, NH4+ reacts with e(aq)(-) via a transition structure with H-tunneling. The predicted rate constants agree well with available experimental results.
URI: http://dx.doi.org/10.1016/j.cplett.2019.136604
http://hdl.handle.net/11536/152626
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2019.136604
期刊: CHEMICAL PHYSICS LETTERS
Volume: 731
起始頁: 0
結束頁: 0
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