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Absorption spectra ofthe purple nonsulfurbacterialight-harvestingcomplex: A DFT studyof the B800 part Begunovich L.V.Kovaleva E.A.Korshunov M.M.2024 год

Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A DFT study of the B800 part
статья из журнала

Дополнительные ссылки: eLibrary
База данных: Каталог библиотеки СФУ
Библиографическое описание: Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A DFT study of the B800 part : научное издание / L. V. Begunovich [et al.]. - Текст : непосредственный // Journal of Photochemistry and Photobiology A: Chemistry. - 2024. - Т. 450, № . - P. 115454. - ISSN 1010-6030, DOI 10.1016/j.jphotochem.2023.115454.
Аннотация: We’ve studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (DFT) and determined the specific method and a minimal reliable model suitable for further studies of the LH2. In addition to bacteriochlorophyll a molecules, the minimal model includes two α and one β chain amino acids. Within the model, we are able to reproduce the contribution of the B800 ring of nine bacteriochlorophyll a molecules to the near infrared Qy absorption band. We also discuss the use of hybrid DFT calculations for precise energy and optical estimations and DFT-based tight binding (DFTB) method for the large-scale calculations. Crucial importance of Hartree-Fock exchange interaction for the correct description of B800 peak position was shown.
Год издания: 2024
Авторы: Begunovich L.V. , Kovaleva E.A. , Korshunov M.M. , Shabanov V.F.
Издательство: Elsevier Science Publishing Company, Inc.
Источник: Journal of Photochemistry and Photobiology A: Chemistry
Выпуск: Т. 450
Номера страниц: 115454
Держатель оригинала документа: Federal Research Center KSC SB RAS, Krasnoyarsk, Russia, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russia
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