تقرير
Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: a DFT study of the B800 part
| العنوان: | Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: a DFT study of the B800 part |
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| المؤلفون: | Begunovich, L. V., Kovaleva, E. A., Korshunov, M. M., Shabanov, V. F. |
| سنة النشر: | 2023 |
| المجموعة: | Physics (Other) Quantum Physics |
| مصطلحات موضوعية: | Physics - Chemical Physics, Physics - Atomic and Molecular Clusters, Physics - Biological Physics, Quantum Physics |
| الوصف: | 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 $\alpha$ and one $\beta$ 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 $Q_y$ 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. Comment: 11 pages + supplementary materials (2 pages) |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2311.02024 |
| رقم الأكسشن: | edsarx.2311.02024 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |