Photoexcitation mechanisms of centrosymmetric and asymmetric fluorene derivatives in two-photon absorption

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	Photoexcitation mechanisms of centrosymmetric and asymmetric fluorene derivatives in two-photon absorption
	Sun, MT ; Ding, Y ; Zhao, LL ; Ma, FC
刊名	CHEMICAL PHYSICS
	2009
卷号	359 期号:1-3 页码:166
关键词	DENSITY-FUNCTIONAL THEORY CONJUGATED MOLECULES DYNAMICS EXCITATIONS
ISSN号	0301-0104
通讯作者	Sun, MT (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, POB 603-146, Beijing 100080, Peoples R China.
中文摘要	With the two dimensional (21)) site and the three dimensional (31)) cube representations in two-photon absorption [M.T. Sun, J.N. Chen, H.X Xu, J. Chem. Phys. 128(1-6) (2008) 064106], the charge transfer and electron-hole coherence for centrosymmetric and asymmetric fluorene derivatives have been investigated theoretically. For centrosymmetric fluorene derivative, the excitation from the ground state to intermediate excited state by the first photon is a Frenkel excitation; while the excitation by the second photon from the intermediate excited state to the final excited state is an intraband excitation, and charge transfers from one substituent to the other substituent. For asymmetric fluorene derivative in TPA, the excitations by the first and second photons are all charge transfer excited states. Theoretical visual evidence has been provided that diphenylamino-end groups do not strongly participate in pure 2PA, which confirmed the experimental assumption. We also visualize the orientation and strength of transition polarizability density (TPD) in TPA with 3D cube representation. The transition probability in TPA also was visualized with 2D site representation. (C) 2009 Elsevier B.V. All rights reserved.
收录类别	SCI
资助信息	National Natural Science Foundation of China [20703064, 10505001]; National Basic Research [2007CB936804]
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/50917]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Sun, MT,Ding, Y,Zhao, LL,et al. Photoexcitation mechanisms of centrosymmetric and asymmetric fluorene derivatives in two-photon absorption[J]. CHEMICAL PHYSICS,2009,359(1-3):166.
APA	Sun, MT,Ding, Y,Zhao, LL,&Ma, FC.(2009).Photoexcitation mechanisms of centrosymmetric and asymmetric fluorene derivatives in two-photon absorption.CHEMICAL PHYSICS,359(1-3),166.
MLA	Sun, MT,et al."Photoexcitation mechanisms of centrosymmetric and asymmetric fluorene derivatives in two-photon absorption".CHEMICAL PHYSICS 359.1-3(2009):166.