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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


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.
Moscow University Chemistry Bulletin.
2017, Vol. 58, No. 3, P. 115

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