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

Zhang, HouYu; Li, Xin-Qi; Han, Ping; Yu, Xiang Yang; Yan, YiJing
September 2002
Journal of Chemical Physics;9/1/2002, Vol. 117 Issue 9, p4578
Academic Journal
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/6-31 G[sup *] 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 φ-stack in DNA is about 5 ps.


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