Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 8, Issue 6, Pages 1295-1307Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633609005337
Keywords
Electron transfer (ET); path integral; relaxation rate
Categories
Funding
- National Science Foundation of China [20773115, 20833004]
- National Key Basic Research Foundation Program of China [. 2007CB815204]
- Research Fund for the Doctoral Program of Higher Education of China [200803840009]
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Electron transfer dynamics in donor-bridge-acceptor (DBA) systems under dissipative environment is investigated by using the quasi-adiabatic propagator path integral approach. The dephasing and relaxation rates are extracted from the Fourier transform of the time-dependent population difference of the donor and the acceptor states. Comparing the rates obtained from the DBA and the effective two state systems, respectively, we reveal the validity of the superexchange mechanism. It is found that the coupling of the environment to the bridges does not affect the superexchange rates for the bridges having high enough electronic energies, and the superexchange mechanism still works quite well even though the population on the bridges is over than 0.2 in a tested system.
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