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Singlet triplet-pair production and possible singlet-fission in carotenoids

Abstract:

Internal conversion from the photoexcited state to a correlated singlet triplet-pair state is believed to be the precursor of singlet fission in carotenoids. We present numerical simulations of this process using a π-electron model that fully accounts for electron–electron interactions and electron–nuclear coupling. The time-evolution of the electrons is determined rigorously using the time-dependent density matrix renormalization group method, while the nuclei are evolved via the Ehrenfest e...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.jpclett.1c03812

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Publisher:
American Chemical Society
Journal:
Journal of Physical Chemistry Letters More from this journal
Volume:
13
Issue:
5
Pages:
1344-1349
Publication date:
2022-02-02
Acceptance date:
2022-02-01
DOI:
EISSN:
1948-7185
Language:
English
Keywords:
Pubs id:
1237151
Local pid:
pubs:1237151
Deposit date:
2022-02-01

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