Тип публикации: статья из журнала
Год издания: 2024
Идентификатор 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 minimПоказать полностьюal 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.
Журнал: Journal of Photochemistry and Photobiology A: Chemistry
Выпуск журнала: Т. 450
Номера страниц: 115454
ISSN журнала: 10106030
Издатель: Elsevier Science Publishing Company, Inc.