Singlet Fission in Carotenoid Dimers -- The Role of the Exchange and Dipolar Interactions
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arXiv
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| Auteurs principaux: | , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866912128766574592 |
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| author | Ichert, Alexandru G. Barford, William |
| author_facet | Ichert, Alexandru G. Barford, William |
| contents | A theory of singlet fission in carotenoid dimers is presented which aims to explain the mechanism behind the creation of two uncorrelated triplets. Following the initial photoexcitation of a carotenoid chain to a "bright" $n^1B_u^+$ state, there is ultrafast internal conversion to the intrachain "dark" $1^1B_u^-$ triplet-pair state. This strongly exchanged-coupled state evolves into a pair of triplets on separate chains and spin-decoheres to form a pair of single, unentangled triplets, corresponding to complete singlet fission. The simulated EPR spectra for lycopene dimers shows a distinct spectral signal due to the residual exchange coupling between the triplet-pairs on seperate carotenoid chains. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_14282 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Singlet Fission in Carotenoid Dimers -- The Role of the Exchange and Dipolar Interactions Ichert, Alexandru G. Barford, William Chemical Physics A theory of singlet fission in carotenoid dimers is presented which aims to explain the mechanism behind the creation of two uncorrelated triplets. Following the initial photoexcitation of a carotenoid chain to a "bright" $n^1B_u^+$ state, there is ultrafast internal conversion to the intrachain "dark" $1^1B_u^-$ triplet-pair state. This strongly exchanged-coupled state evolves into a pair of triplets on separate chains and spin-decoheres to form a pair of single, unentangled triplets, corresponding to complete singlet fission. The simulated EPR spectra for lycopene dimers shows a distinct spectral signal due to the residual exchange coupling between the triplet-pairs on seperate carotenoid chains. |
| title | Singlet Fission in Carotenoid Dimers -- The Role of the Exchange and Dipolar Interactions |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2411.14282 |