期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 23, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3666005
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资金
- European Commission [PIIF-GA-2009-254444]
- VIDI of the Netherlands Organization for Scientific Research (NWO) [700.59.422]
The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two p-stacked nucleobase dimers of B-DNA: 5'-GG-3' and 5'-GT-3'. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated. (C) 2011 American Institute of Physics. [doi:10.1063/1.3666005]
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