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I. V. Polyakov, M. G. Khrenova, A. A. Moskovskii, P. N. Telegin, J. -P. Zhang, A. V. Nemukhin
Estimatesoftheabsorption QYbandmaximumin the
light-harvesting complex of the bacterial
photosynthetic center from Thermochromatium tepidum
Abstract
Excitation
energies of the bacteriochlorophyll (BChl) chromophores embedded into the
photosynthetic light-harvesting complex from purple bacterium Thermochromatium
tepidum are computed using the time-dependent density functional theory
based upon the fragment molecular orbital (FMO-TDDFT) method. The results
correlate with the empirically based estimates of the Qy absorption maximum as well
as with the observed red shift of this band upon calcium binding.
Key words:
light-harvesting complex, bacteriochlorophyll excitation, fragment molecular
orbital method.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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