Optical properties of the bacteriochlorophyll a within the B800 part of Rhodoblastus Acidophilus light-harvesting complex studied via time-dependent density functional theory-based calculations

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Abstract

Time-dependent density functional theory-based approaches, TD-DFT and TD-DFTB, are used to study the optical absorption of B800 part of light-harvesting complex 2 (LH2) of Rhodoblastus acidophilus. Calculated spectra for both single molecule and the optimized structure of B800 complex containing nine of such molecules are in qualitative agreement with experimental data. The absence of any sizable effects originating from the interaction between adjacent molecules are proved. Thus, optical features of B800 LH2 part are not connected to the structural organization of pigments. The importance of the time-dependent procedure for the correct description of BChl a absorption spectrum is demonstrated.

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About the authors

Evgeniya A. Kovaleva

Federal Research Center Krasnoyarsk Science Center SB RAS

Author for correspondence.
Email: kovaleva.evgeniya1991@mail.ru
ORCID iD: 0000-0002-8008-0906

Cand. of Sciences (Phys.&Math), Senior Researcher

Russian Federation, Krasnoyarsk

Lyudmila V. Begunovich

Federal Research Center Krasnoyarsk Science Center SB RAS

Email: lyuda.illuzia@gmail.com
ORCID iD: 0000-0002-8103-1823

Cand. of Sciences (Phys.&Math), Researcher

Russian Federation, Krasnoyarsk

Maxim M. Korshunov

Federal Research Center Krasnoyarsk Science Center SB RAS

Email: mkor@iph.krasn.ru
ORCID iD: 0000-0001-9355-2872

Dr. of Sciences (Phys.&Math), Corr. Member of the RAS; Chief Researcher, L. V. Kirensky Institute of Physics of the RAS – a separate unit of the FITC KSC SB RAS; Deputy Scientific Director of the Federal Research Center Krasnoyarsk Scientific Center SB RAS

Russian Federation, Krasnoyarsk

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2. Fig. 1. Absorption spectra for BChl a molecule and B800 ring from ED-DFTB calculations

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3. Fig. 2. Absorption spectra for BChl a molecule calculated using either DFTB (a) or HSE06 (b) method for electronic structure calculation

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4. Fig. 3. Absorption spectra for BChl a molecule and B800 ring obtained from DFTB3 and HSE06 calculations by solving the Casida equation

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Copyright (c) 2025 Kovaleva E.A., Begunovich L.V., Korshunov M.M.