2020
DOI: 10.1021/acs.jpcb.0c02511
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Electron-Vibrational Spectra and Dynamics of the Lutein Molecule

Abstract: The carotenoid molecules such as lutein play an important role in the absorption of light and the following transfer of energy during photosynthesis. However, the study of these processes by the experimental methods only is quite difficult because some of the transitions between the electronic states of carotenoids are optically forbidden and the effect of vibrational states change also must be taken into account. In the present work, electronic-vibrational states of the lutein molecule in the LHCII complex of… Show more

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Cited by 4 publications
(3 citation statements)
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“…Next, we express projector Ãi Ãi using basis functions of the combined system -Ãi B j and Ã+ i B − j which are the same linear combinations as (42). For example:…”
Section: Projector Approachmentioning
confidence: 99%
See 1 more Smart Citation
“…Next, we express projector Ãi Ãi using basis functions of the combined system -Ãi B j and Ã+ i B − j which are the same linear combinations as (42). For example:…”
Section: Projector Approachmentioning
confidence: 99%
“…The CASSCF/XMCQDPT strategy shows good results for the treatment of the photosynthetic chromophores: bacteriochlorophylls, 40 chlorophylls, 41 and carotenoids. 42 The excitonic couplings calculated based on the CASSCF wave function and excitation energies calculated by CASSCF/XMCQDPT give rather good excitonic Hamiltonians for the modeling of the excitation energy transfer in photosynthesis. 6,9 Fragment-based NOCI was in the similar way improved by PT corrections calculated by CASPT2, NEVPT2, and DCD-CAS.…”
Section: ■ Introductionmentioning
confidence: 99%
“…The CASSCF/XMCQDPT strategy shows good results for the treatment of the photosynthetic chromophores: bacteriochlorophylls, 30 chlorophylls 31 and carotenoids. 32 The excitonic couplings calculated based on the CASSCF wave function and excitation energies calculated by CASSCF/XMCQDPT give rather good excitonic Hamiltonians for the modeling of the excitation energy transfer in photosynthesis. 5,8 However, if NOPA is used for the excitonic couplings calculations instead of any Coulomb method, then the improvement of the CASSCF excitation energies with the PT would also affect the overlap component of the couplings.…”
Section: Introductionmentioning
confidence: 99%