Evaluation of the  Q   y   absorption band maximum in a light-harvesting complex of the bacterial photosynthetic center  Thermochromatium tepidum

I. V. Polyakov; M. G. Khrenova; A. A. Moskovskii; P. N. Telegin; J.-P. Zhang; A. V. Nemukhin

doi:10.3103/S0027131417030051

Evaluation of the Q_y absorption band maximum in a light-harvesting complex of the bacterial photosynthetic center Thermochromatium tepidum

作者: Polyakov I.V.¹, Khrenova M.G.¹, Moskovskii A.A.¹, Telegin P.N.², Zhang J.³, Nemukhin A.V.¹
隶属关系:
1. Department of Chemistry
2. Joint Supercomputer Center
3. Renmin University of China
期: 卷 72, 编号 3 (2017)
页面: 111-114
栏目: Article
URL: https://bakhtiniada.ru/0027-1314/article/view/163430
DOI: https://doi.org/10.3103/S0027131417030051
ID: 163430

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Excitation energies of the bacteriochlorophyll (BChl) chromophores embedded in the photosynthetic light-harvesting complex of the purple bacterium Thermochromatium tepidum are computed using the time-dependent density functional theory based upon the fragmental molecular orbital (FMO-TDDFT) method. The results are correlated with the empirically based estimates of the Q_y absorption maximum, as well as with the observed large red shift induced by the binding of calcium.