期刊
CHEMICAL PHYSICS
卷 358, 期 1-2, 页码 45-51出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2008.12.016
关键词
Electron transfer; DBA complex; Electronic-nuclear coupling; Stretching mode bending mode; Tunneling; Molecular electronics
资金
- Israel Council for Higher Education
- Israel Ministry of Science Culture and Sports
- German Israel Foundation
- fund for promotion of research at the Technion
We report a theoretical study of intra-molecular electronic coupling in a symmetric DBA (donor-bridge-acceptor) complex, in which a donor electronic site is coupled to an acceptor site by way of intervening orbitals of a molecular bridge unit. In the off-resonant (deep tunneling) regime of electronic transport, the lowest unoccupied molecular orbitals (MO's) of the DBA system are split into distinguishable donor/acceptor and bridge orbitals. The effect of geometrical changes at the bridge on the donor/acceptor electronic energy manifold is studied for local stretching and bending modes. It is demonstrated that the energy splitting in the manifold of donor/acceptor unoccupied MOs changes in response to such changes, as assumed in simple McConnell-type models. Limitations of the simple models are revealed where the electronic charging of the bridge orbitals correlates with increasing donor/acceptor orbital energy splitting only for stretching but not for bending bridge modes. (c) 2008 Published by Elsevier B.V.
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