Electronic coupling matrix elements of U-shaped donor-bridge-acceptor   molecules and influence of mediated benzene solvent

doi:10.1016/j.cplett.2005.07.104

CORC > 北京大学 > 化学与分子工程学院

	Electronic coupling matrix elements of U-shaped donor-bridge-acceptor molecules and influence of mediated benzene solvent
	Lu, SZ ; Li, XY ; Liu, WJ
刊名	化学物理学快报
	2005
关键词	DISTANCE DEPENDENCE NONBONDED CONTACTS THROUGH-BOND AB-INITIO SYSTEMS ORBITALS UNITS IONS
DOI	10.1016/j.cplett.2005.07.104
英文摘要	The electronic coupling in the electron transfer of the U-shaped anion model systems has been investigated in detail. Both the two-state model and Koopmans' theorem are employed to evaluate the electronic coupling. It is found that the total coupling is dominated by the through-space coupling, and the presence of a bridge partially cancels the through-space coupling. In order to investigate the solvent effect that facilitates the electronic coupling through the low-lying excited state of the aromatic solvent, a benzene molecule is adopted to mimic the solvent molecule and related discussions have been made. (c) 2005 Elsevier B.V. All rights reserved.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000232460400014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 3; ARTICLE; 1-3; 71-75; 414
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/253904]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Lu, SZ,Li, XY,Liu, WJ. Electronic coupling matrix elements of U-shaped donor-bridge-acceptor molecules and influence of mediated benzene solvent[J]. 化学物理学快报,2005.
APA	Lu, SZ,Li, XY,&Liu, WJ.(2005).Electronic coupling matrix elements of U-shaped donor-bridge-acceptor molecules and influence of mediated benzene solvent.化学物理学快报.
MLA	Lu, SZ,et al."Electronic coupling matrix elements of U-shaped donor-bridge-acceptor molecules and influence of mediated benzene solvent".化学物理学快报 (2005).