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Makri, Nancy Sim, Eunji 2015-09-25T22:14:11Z 2015-09-25T22:14:11Z 10000-01-01 1997 1997 Using the FPF method, we have carried out accurate path integral simulations of the primary charge separation in bacterial photosynthesis. The process is modeled in terms of three coupled electronic states corresponding to the photoexcited special pair, the reduced accessory bacteriochlorophyll and the reduced bacteriopheophytin of the L branch which interact with a dissipative medium of protein and solvent degrees of freedom. We found that a free energy of the reduced bacteriochlorophyll state about 400 cm$\sp{-1}$ lower than that of the excited special pair, which is associated with a two-step electron transfer mechanism, yields state populations in agreement with experimental results on wild-type and modified reaction centers including the observed temperature dependence. The results are found to be rather stable with respect to reasonable changes of the medium spectral density and the specifics of the nonequilibrium configuration of the photoexcited donor state. Made available in DSpace on 2015-09-25T22:14:11Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 9737251.pdf: 7607843 bytes, checksum: 47953310ec70bf678d5f009d1a653fc2 (MD5) Previous issue date: 1997 Embargo set by: Seth Robbins for item 85652 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs U of I Only 176 p. Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1997. http://hdl.handle.net/2142/84371 (MiAaPQ)AAI9737251 eng Physics, General Theoretical Studies of Quantum Dynamics text Chemistry Chemistry University of Illinois at Urbana-Champaign Dissertation Ph.D.