Abstract
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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Plato, M., Winscom, C.J. (1988). A Configuration Interaction (CI) Description of Vectorial Electron Transfer in Bacterial Reaction Centres. In: Breton, J., Verméglio, A. (eds) The Photosynthetic Bacterial Reaction Center. NATO ASI Series, vol 149. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-0815-5_41
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DOI: https://doi.org/10.1007/978-1-4899-0815-5_41
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