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.
KeywordsConfiguration Interaction Full Configuration Interaction Bacterial Reaction Centre Configuration Interaction Method Electron Repulsion Integral
Unable to display preview. Download preview PDF.
- 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