A Configuration Interaction (CI) Description of Vectorial Electron Transfer in Bacterial Reaction Centres
The purpose of this communication is to report a CI method for calculating the electronic matrix elements between the various prosthetic groups of a bacterial reaction centre (RC), relevant for estimating the electron transfer (ET) rate in the primary charge-separation step. Although we will focus on just the elements required to estimate the ET rate for the “super-exchange” model1, the underlying procedure may be used quite generally to determine the energy ordering of the various local and charge-transfer excited states of a molecular aggregate, such as a bacterial RC. It offers a theoretical framework for investigating quite diverse optical properties of the aggregate such as, for example, Stark effects.
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- 3.C. J. Winscom and M. Plato, to be published.Google Scholar
- 5.L. Brillouin, Actualités sci, et ind. 71 (1933), 159 (1934).Google Scholar
- 6.R. S. Mulliken, J.Chim.Phys. 46:497 (1949).Google Scholar
- 9.M. Plato, F. Lendzian, W. Lubitz, E. Tränkle, and K. Möbius, in these Proceedings.Google Scholar
- 12.J. Jortner and M. E. Michel-Beyerle, in: “Antennas and reaction centers of photosynthetic bacteria,” M. E. Michel-Beyerle, ed., Springer, Berlin (1985) p. 344.Google Scholar
- 13.H. Kuhn, Phys.Rev. A34:3409 (1986).Google Scholar