Theory of optical spectra of photosystem II reaction centers: location of the triplet state and the identity of the primary electron donor.

Based on the structural analysis of photosystem II of Thermosynechococcus elongatus, a detailed calculation of optical properties of reaction-center (D1-D2) complexes is presented applying a theory developed previously. The calculations of absorption, linear dichroism, circular dichroism, fluorescence spectra, all at 6 K, and the temperature-dependence of the absorption spectrum are used to extract the local optical transition energies of the reaction-center pigments, the so-called site energies, from experimental data. The site energies are verified by calculations and comparison with seven additional independent experiments. Exciton relaxation and primary electron transfer in the reaction center are studied using the site energies. The calculations are used to interpret transient optical data. Evidence is provided for the accessory chlorophyll of the D1-branch as being the primary electron donor and the location of the triplet state at low temperatures.