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dc.contributor.author张伟伟
dc.contributor.author赵仪
dc.contributor.author梁万珍
dc.date.accessioned2016-05-17T02:51:59Z
dc.date.available2016-05-17T02:51:59Z
dc.date.issued2011
dc.identifier.citation中国科学:化学,2011,(4):10-19
dc.identifier.issn1674-7224
dc.identifier.otherJBXK201104002
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/106454
dc.description.abstract随着COndOn近似下各种电子转移理论的不断发展与完善和人们对nOn-COndOn效应在电子转移过程中重要作用认识的逐步深入,已建立了几个理论模型来研究这种效应对电子转移速率的影响.本文主要总结了近两年来我们在nOn-COndOn效应电子转移理论方面的工作,首先阐述了指数型、高斯型以及直线型nOn-COndOn电子转移速率的全量子表达式,然后运用该理论模型以及分子动力学模拟计算了二噻吩四硫富瓦烯(dT-TTf)有机半导体的迁移率.此外,还进一步利用数值模拟详细研究了这三种线型的nOn-COndOn效应在量子尺度上对电子转移速率的影响.
dc.description.abstractThe non-Condon effect plays an important role in the process of electron transfer(ET) .Several theoretical models have been proposed to investigate its effect on ET rates.In this paper,we overview a theoretical method for the calculations of the non-Condon ET rate constants proposed by us,and its applications to organic semiconductors.First,full quantum expressions of the non-Condon ET rates are presented with the electronic couplings having exponential,Gaussian and linear dependences in terms of the nuclear coordinates,respectively.The proposed formulas have closed forms in time domain and they thus can be easily applied to multi-mode systems.Then,the driving force dependence of the ET rates involving the non-Condon effect are calculated with use of full quantum mechanical formulas.It is found that these dependences show very different properties from the Marcus one.As an example of applications,the approaches are used to investigate the non-Condon effect on the mobility of the organic semiconductor dithiophene-tetrathiafulvalene(DT-TTF) .The results manifest that the non-Condon effect enhances ET rates compared with the Condon approximation,and static fluctuations of electronic coupling dominates the ET rate in the DT-TTF,which has been confirmed by the molecular dynamics simulation.
dc.description.sponsorship国家自然科学基金(20833004;21073146)的资助
dc.language.isozh_CN
dc.subject电子转移速率
dc.subjectCondon近似
dc.subjectnon-Condon效应
dc.subject迁移率
dc.subject分子动力学模拟
dc.subjectelectron transfer
dc.subjectthe Condon approximation
dc.subjectnon-Condon effect
dc.subjectmobility
dc.subjectmolecular dynamics simulation
dc.titleNon-Condon效应对电子转移速率影响的理论模拟及其在有机半导体中的应用
dc.title.alternativeTheoretical investigation of the non-Condon effect on electron transfer:Application to organic semiconductor
dc.typeArticle


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