A partially incoherent rate theory of long-range charge transfer in deoxyribose nucleic acid

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	A partially incoherent rate theory of long-range charge transfer in deoxyribose nucleic acid
	Zhang HY ; Li XQ ; Han P ; Yu XY ; Yan YJ
刊名	journal of chemical physics
	2002
卷号	117 期号:9 页码:4578-4584
关键词	ELECTRON-TRANSFER MOLECULAR WIRES DNA MIGRATION TRANSPORT COHERENT SUPEREXCHANGE CONDUCTION KINETICS DYNAMICS
ISSN号	0021-9606
通讯作者	yan yj,hong kong univ sci & technol,dept chem,kowloon,hong kong,peoples r china.
中文摘要	a quantum chemistry based green's function formulation of long-range charge transfer in deoxyribose nucleic acid (dna) double helix is proposed. the theory takes into account the effects of dna's electronic structure and its incoherent interaction with aqueous surroundings. in the implementation, the electronic tight-binding parameters for unsolvated dna molecules are determined at the hf/6-31g* level, while those for individual nucleobase-water couplings are at a semiempirical level by fitting with experimental redox potentials. numerical results include that: (i) the oxidative charge initially at the donor guanine site does hop sequentially over all guanine sites; however, the revealed rates can be of a much weaker distance dependence than that described by the ordinary ohm's law; (ii) the aqueous surroundings-induced partial incoherences in thymine/adenine bridge bases lead them to deviate substantially from the superexchange regime; (iii) the time scale of the partially incoherent hole transport through the thymine/adenine pi stack in dna is about 5 ps. (c) 2002 american institute of physics.
学科主题	半导体物理
收录类别	SCI
语种	英语
公开日期	2010-08-12
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/11808]
专题	半导体研究所_中国科学院半导体研究所（2009年前）
推荐引用方式 GB/T 7714	Zhang HY,Li XQ,Han P,et al. A partially incoherent rate theory of long-range charge transfer in deoxyribose nucleic acid[J]. journal of chemical physics,2002,117(9):4578-4584.
APA	Zhang HY,Li XQ,Han P,Yu XY,&Yan YJ.(2002).A partially incoherent rate theory of long-range charge transfer in deoxyribose nucleic acid.journal of chemical physics,117(9),4578-4584.
MLA	Zhang HY,et al."A partially incoherent rate theory of long-range charge transfer in deoxyribose nucleic acid".journal of chemical physics 117.9(2002):4578-4584.