Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes

doi:10.1021/acs.jpca.7b07737

CORC > 青岛生物能源与过程研究所 > 中国科学院青岛生物能源与过程研究所 > 先进材料理论与模拟团队

	Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes
	Xie, yu ; Jiang, Shengshi ; Zheng, Jie ; Lan, Zhenggang
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2017-11-27
卷号	121 期号:50 页码:9567-9578
DOI	10.1021/acs.jpca.7b07737
产权排序	1
文献子类	Article
英文摘要	Photoinduced excited-state electron and energy transfer processes are crucial in biological photoharvesting systems and organic photovoltaic devices. We discuss the construction of a diabatic vibronic Hamiltonian for the proper treatment of these processes involving the projection approach acting on both electronic wave functions and vibrational modes. In the electronic part, the wave function projection approach is used to construct the diabatic Hamiltonian in which both local excited states and charge-transfer states are included on the same footing. For the vibrational degrees of freedom, the vibronic couplings in the diabatic Hamiltonian are obtained in the basis of the pseudonormal modes localized on each monomer site by applying delocalized-to-localized mode projection. This systematic approach allows us to construct the vibronic diabatic Hamiltonian in molecular aggregates.
学科主题	Chemistry
WOS研究方向	Theoretical Chemistry
项目编号	21503248 ; 21673266 ; JQ201504
语种	英语
WOS记录号	WOS:000418783900002
资助机构	National Natural Science Foundation of China (21503248,21673266) ; aturalScience Foundation of Shandong Province for DistinguishedYoung Scholars (JQ201504)
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/9854]
专题	青岛生物能源与过程研究所_先进材料理论与模拟团队
通讯作者	Lan, Zhenggang
作者单位	1.CAS Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, China 2.University of Chinese Academy of Sciences, Beijing 100049, China 3.Industrial Research Institute of Nonwovens & Technical Textiles, College of Textiles & Clothing, Qingdao University, Qingdao 266071, China
推荐引用方式 GB/T 7714	Xie, yu,Jiang, Shengshi,Zheng, Jie,et al. Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(50):9567-9578.
APA	Xie, yu,Jiang, Shengshi,Zheng, Jie,&Lan, Zhenggang.(2017).Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes.JOURNAL OF PHYSICAL CHEMISTRY A,121(50),9567-9578.
MLA	Xie, yu,et al."Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes".JOURNAL OF PHYSICAL CHEMISTRY A 121.50(2017):9567-9578.