Excitonic states in photosystem II reaction center.

摘要: The excited states of a structurally well-determined photosystem II (PSII) reaction center are obtained using an effective Hamiltonian for the interaction between Qy states. latter calculated time-dependent density functional theory (DFT) method in DFT-optimized geometries, but with conserved side group orientations. Of particular importance is orientation vinyl ring I. Couplings actual transition charge distributions via INDO/S model. Good agreement experimental spectra obtained. lowest state mainly located on inactive B-side, large component PA too, making separation to HA possible at low temperature. “trap state” and triplet localized B-side. Since spin singlet all within rather small energy range, highest BA*, blue absorption, has high Boltzmann populatio...