期刊
CHEMICAL PHYSICS
卷 334, 期 1-3, 页码 8-17出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2007.02.005
关键词
charge exchange; electron transfer reactions; proton transfer reactions; electrodes; molecular dynamics; nonadiabatic processes; potential energy surfaces; reaction dynamics
A model for combined electrochemical electron- and proton transfer is proposed, which is based on a second-quantized model Hamiltonian. It allows the calculation of potential energy surfaces for the reactions, which typically show four minima corresponding to the four system states. For the case of adiabatic transitions, reaction rates are obtained from stochastic dynamics simulations. Non-adiabatic proton transfer is examined in greater detail, and the path of the transferring proton is followed explicitly. In addition, the dependence of the reaction rate on the solvent friction and on the characteristics of the proton potential is investigated. (c) 2007 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据