Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: a DFT study of the B800 part
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| Main Authors: | , , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866914999842111488 |
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| author | Begunovich, L. V. Kovaleva, E. A. Korshunov, M. M. Shabanov, V. F. |
| author_facet | Begunovich, L. V. Kovaleva, E. A. Korshunov, M. M. Shabanov, V. F. |
| contents | 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 $Q_y$ 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2311_02024 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: a DFT study of the B800 part Begunovich, L. V. Kovaleva, E. A. Korshunov, M. M. Shabanov, V. F. Chemical Physics Atomic and Molecular Clusters Biological Physics Quantum Physics 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 $Q_y$ 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. |
| title | Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: a DFT study of the B800 part |
| topic | Chemical Physics Atomic and Molecular Clusters Biological Physics Quantum Physics |
| url | https://arxiv.org/abs/2311.02024 |