P104
Theoretical Studies on the Mechanism of Electron Transfer at the Photosynthetic Reaction Center
Nobuaki Miura, Osamu Kitao
NIMC
To elucidate the mechanism of electron transfer at photosynthetic reaction centers, we propose an idea to estimate all parameters in the Marcus formula. Molecular mechanics describes the huge systems of about 20,000 atoms with the charge equilibration method generalized for charge separation system(QEq-CS). We find a crossing point of the electron transfer by using Koga-Morokuma scheme. Based on Cave-Newton theory, we then treat the donor and acceptor, a special pair of two bacteriochlorophyl and bacteriophenophytin, by ab initio quantum chemical calculation and estimate the transfer integral at the point by using generalized Mulliken-Hush (GMH) method. Because the main part of the donor and acceptor is porphin-based chromophore, we develop a stable method to calculate the wave functions for the excited states of porphin system to get accurate transfer integral.
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