Journal
CHEMICAL PHYSICS
Volume 393, Issue 1, Pages 13-18Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2011.11.017
Keywords
DNA; Charge transfer; Activation energy; Normal modes
Funding
- NSF CRC [0628092]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0628092] Funding Source: National Science Foundation
- EPSCoR
- Office Of The Director [1003897] Funding Source: National Science Foundation
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The positive charge transfer in DNA is investigated, using the first principle treatment of the electron-vibrational interaction. We show that rearrangements of atoms belonging to base pairs induced by charge transfer are essentially quantum mechanical in nature. Particularly at room temperature, around half of the rearrangements occur via quantum tunneling, while the other half takes place via thermally activated transitions. This effect reduces activation energies for charge transfer between both AT and GC pairs by a factor of two compared to their classical values. These behaviors are described within small polaron theory for the non- adiabatic charge transfer and compared to the experimental data and previous theoretical studies. (C) 2011 Elsevier B. V. All rights reserved.
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